<?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="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C H C H H C C H H N H H O H H N C C H H H O H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="28">1 1 1 1 1 1 2 1 2 2 1 1 2 2 3 2 2 4 2 2 3 1 1 2 2 2 4 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.107956"
                        y3="-1.025983"
                        z3="0.000005"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.822374"
                        y3="-1.500082"
                        z3="-0.000002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.765762"
                        y3="-0.574856"
                        z3="0.000002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.009109"
                        y3="0.811372"
                        z3="0.000013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.351678"
                        y3="1.264362"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.377366"
                        y3="0.36206"
                        z3="0.000016"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.618864"
                        y3="-2.564843"
                        z3="-0.000011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.105799"
                        y3="1.677291"
                        z3="0.000016"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.545498"
                        y3="2.33027"
                        z3="0.000029"/>
                  <atom elementType="H"
                        id="a10"
                        x3="4.404424"
                        y3="0.70385"
                        z3="0.000022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38945"
                        y3="1.188917"
                        z3="0.000008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.607488"
                        y3="-0.192599"
                        z3="-0.000003"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.063944"
                        y3="2.748504"
                        z3="0.000024"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.238746"
                        y3="1.855169"
                        z3="0.00001"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.542718"
                        y3="-0.996546"
                        z3="-0.000006"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.706201"
                        y3="-1.995847"
                        z3="-0.000014"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.933832"
                        y3="-1.726732"
                        z3="0.000002"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-0.719083"
                        y3="-3.611966"
                        z3="0.005083"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.865784"
                        y3="-4.064964"
                        z3="0.838673"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.901252"
                        y3="-4.211786"
                        z3="-0.721987"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-0.273224"
                        y3="-0.938764"
                        z3="2.613732"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.28143"
                        y3="-0.872063"
                        z3="3.75836"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.292451"
                        y3="-0.782476"
                        z3="5.295713"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.221533"
                        y3="-0.363807"
                        z3="5.621936"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.177257"
                        y3="-1.761892"
                        z3="5.710893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.513782"
                        y3="-0.159483"
                        z3="5.62247"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-2.892704"
                        y3="-0.81959"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.554318"
                        y3="-0.194274"
                        z3="-0.304717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C11H13N2O2">
                  <atomArray count="11 13 2 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1299</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/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">878</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">2-hydroxyquinoline_H2O_1_ACN_1_c_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">108</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">647</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">949.9196972580 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.461e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.094 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">0.092 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.189 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">878</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">2-hydroxyquinoline_H2O_1_ACN_1_c_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">108</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">647</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">930.2023371760 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.690e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.072 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.193 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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"># geometry settings</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># Step qn</scalar>
                        <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>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"># calculate partial charges</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">method</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Z_tol    1e-10</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="C"
                              id="a1"
                              x3="3.108129"
                              y3="-1.005075"
                              z3="0.008286"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.823287"
                              y3="-1.485551"
                              z3="0.006236"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.765088"
                              y3="-0.56431"
                              z3="0.001589"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.003702"
                              y3="0.819285"
                              z3="0.002635"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.341224"
                              y3="1.278816"
                              z3="0.005437"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.373012"
                              y3="0.381278"
                              z3="0.008367"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.620173"
                              y3="-2.548712"
                              z3="0.007388"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.116898"
                              y3="1.6863"
                              z3="-0.001222"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.530328"
                              y3="2.345863"
                              z3="0.004952"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.398378"
                              y3="0.728436"
                              z3="0.009985"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.391082"
                              y3="1.198821"
                              z3="-0.004821"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.585509"
                              y3="-0.195193"
                              z3="-0.00371"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.048977"
                              y3="2.757847"
                              z3="-0.001256"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.249824"
                              y3="1.856827"
                              z3="-0.00565"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.539873"
                              y3="-0.994937"
                              z3="-0.00498"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.708138"
                              y3="-2.013814"
                              z3="0.006063"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.936826"
                              y3="-1.702665"
                              z3="0.009815"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.770349"
                              y3="-3.6682"
                              z3="0.028453"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.9398"
                              y3="-4.120717"
                              z3="0.858046"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.977507"
                              y3="-4.27519"
                              z3="-0.685606"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.271387"
                              y3="-0.939367"
                              z3="2.629414"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.279281"
                              y3="-0.874526"
                              z3="3.776245"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.287883"
                              y3="-0.792757"
                              z3="5.242571"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.230186"
                              y3="-0.371696"
                              z3="5.578082"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.167797"
                              y3="-1.786288"
                              z3="5.66242"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.528338"
                              y3="-0.160009"
                              z3="5.576094"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.763614"
                              y3="-0.789905"
                              z3="0.003815"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.453181"
                              y3="-0.181318"
                              z3="-0.278374"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.112317"
                              y3="-1.006208"
                              z3="-0.002962"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.8275"
                              y3="-1.487094"
                              z3="-0.008582"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.768959"
                              y3="-0.566687"
                              z3="-0.00678"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.007065"
                              y3="0.816827"
                              z3="0.00445"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.344183"
                              y3="1.277035"
                              z3="0.009904"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.376607"
                              y3="0.380039"
                              z3="0.006344"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.624669"
                              y3="-2.550305"
                              z3="-0.01479"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.114263"
                              y3="1.68335"
                              z3="0.00834"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.532709"
                              y3="2.34417"
                              z3="0.016617"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.401774"
                              y3="0.727755"
                              z3="0.009914"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.388048"
                              y3="1.19543"
                              z3="0.002746"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.581723"
                              y3="-0.198996"
                              z3="-0.006884"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.051061"
                              y3="2.754954"
                              z3="0.015778"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.246891"
                              y3="1.853383"
                              z3="0.006598"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.536094"
                              y3="-0.998821"
                              z3="-0.016678"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.703785"
                              y3="-2.017667"
                              z3="-0.005085"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.941205"
                              y3="-1.703568"
                              z3="-0.006165"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.763239"
                              y3="-3.673807"
                              z3="0.026952"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.927899"
                              y3="-4.121299"
                              z3="0.860284"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.972311"
                              y3="-4.286156"
                              z3="-0.681921"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.293182"
                              y3="-0.941997"
                              z3="2.625476"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.296318"
                              y3="-0.870048"
                              z3="3.771897"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.300361"
                              y3="-0.782318"
                              z3="5.237788"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.240977"
                              y3="-0.358623"
                              z3="5.574933"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.179387"
                              y3="-1.773913"
                              z3="5.662093"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.51763"
                              y3="-0.148607"
                              z3="5.565393"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.758008"
                              y3="-0.79492"
                              z3="-0.004202"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.458041"
                              y3="-0.168665"
                              z3="-0.211181"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.119287"
                              y3="-0.988905"
                              z3="0.00358"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.834903"
                              y3="-1.472196"
                              z3="-0.015641"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.775658"
                              y3="-0.553976"
                              z3="-0.027407"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.010555"
                              y3="0.829165"
                              z3="-0.007125"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.345507"
                              y3="1.292078"
                              z3="0.013263"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.380723"
                              y3="0.39703"
                              z3="0.018041"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.628666"
                              y3="-2.534773"
                              z3="-0.022332"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.112322"
                              y3="1.696624"
                              z3="-0.008232"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.532162"
                              y3="2.359539"
                              z3="0.024774"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.404778"
                              y3="0.747727"
                              z3="0.032323"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.384146"
                              y3="1.207886"
                              z3="-0.02426"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.561732"
                              y3="-0.190243"
                              z3="-0.042174"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.052454"
                              y3="2.76825"
                              z3="0.006521"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.249932"
                              y3="1.857256"
                              z3="-0.018016"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.524619"
                              y3="-0.998096"
                              z3="-0.059337"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.696052"
                              y3="-2.017083"
                              z3="-0.024654"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.949515"
                              y3="-1.684744"
                              z3="0.008138"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.789958"
                              y3="-3.726211"
                              z3="0.046036"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.990844"
                              y3="-4.161541"
                              z3="0.878086"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.036053"
                              y3="-4.341223"
                              z3="-0.64903"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.294358"
                              y3="-0.941299"
                              z3="2.648165"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.294315"
                              y3="-0.874463"
                              z3="3.795127"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.288098"
                              y3="-0.794649"
                              z3="5.247271"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.226379"
                              y3="-0.365456"
                              z3="5.599118"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.171436"
                              y3="-1.793231"
                              z3="5.66885"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.539422"
                              y3="-0.167654"
                              z3="5.579819"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.748525"
                              y3="-0.797954"
                              z3="-0.035798"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.459709"
                              y3="-0.168611"
                              z3="-0.19483"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.12153"
                              y3="-0.990091"
                              z3="-0.006424"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.836831"
                              y3="-1.472445"
                              z3="-0.028557"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.777995"
                              y3="-0.555292"
                              z3="-0.033931"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.013067"
                              y3="0.827643"
                              z3="-0.004959"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.347961"
                              y3="1.290535"
                              z3="0.017741"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.383282"
                              y3="0.395533"
                              z3="0.016462"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.629859"
                              y3="-2.534818"
                              z3="-0.042181"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.110352"
                              y3="1.695077"
                              z3="0.000509"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.534552"
                              y3="2.357917"
                              z3="0.035651"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.407365"
                              y3="0.746069"
                              z3="0.03224"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.382503"
                              y3="1.206424"
                              z3="-0.017096"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.559889"
                              y3="-0.191674"
                              z3="-0.044318"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.054398"
                              y3="2.766589"
                              z3="0.022224"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.248313"
                              y3="1.855689"
                              z3="-0.005058"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.523564"
                              y3="-1.001053"
                              z3="-0.069283"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.695917"
                              y3="-2.019621"
                              z3="-0.037798"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.951392"
                              y3="-1.686378"
                              z3="-0.006579"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.787528"
                              y3="-3.732147"
                              z3="0.042202"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.979327"
                              y3="-4.162763"
                              z3="0.878902"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.03221"
                              y3="-4.354706"
                              z3="-0.646572"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.316702"
                              y3="-0.938682"
                              z3="2.650284"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.306683"
                              y3="-0.869237"
                              z3="3.797017"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.294621"
                              y3="-0.785658"
                              z3="5.249856"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.230683"
                              y3="-0.354354"
                              z3="5.605005"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.176273"
                              y3="-1.783073"
                              z3="5.673733"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.535437"
                              y3="-0.158615"
                              z3="5.576033"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.74515"
                              y3="-0.799685"
                              z3="-0.039108"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.458804"
                              y3="-0.16794"
                              z3="-0.17572"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.117515"
                              y3="-0.990646"
                              z3="-0.015579"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.832226"
                              y3="-1.471173"
                              z3="-0.04648"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.773428"
                              y3="-0.550847"
                              z3="-0.055909"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.011991"
                              y3="0.83167"
                              z3="-0.024025"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.347687"
                              y3="1.29138"
                              z3="0.006984"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.381436"
                              y3="0.394395"
                              z3="0.010684"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.624109"
                              y3="-2.533252"
                              z3="-0.061713"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.107857"
                              y3="1.702393"
                              z3="-0.020389"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.536419"
                              y3="2.358307"
                              z3="0.028022"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.405994"
                              y3="0.743122"
                              z3="0.033708"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.380243"
                              y3="1.21731"
                              z3="-0.04196"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.562201"
                              y3="-0.180549"
                              z3="-0.066898"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.060159"
                              y3="2.773375"
                              z3="0.003163"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.244268"
                              y3="1.869006"
                              z3="-0.032519"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.525094"
                              y3="-0.992114"
                              z3="-0.09431"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.699938"
                              y3="-2.00859"
                              z3="-0.049052"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.946043"
                              y3="-1.688499"
                              z3="-0.010619"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.769776"
                              y3="-3.743905"
                              z3="0.053236"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.944762"
                              y3="-4.173724"
                              z3="0.89396"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.011316"
                              y3="-4.375763"
                              z3="-0.628354"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.329325"
                              y3="-0.93602"
                              z3="2.684426"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.322605"
                              y3="-0.874498"
                              z3="3.83151"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.300369"
                              y3="-0.800697"
                              z3="5.287546"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.231688"
                              y3="-0.363505"
                              z3="5.648558"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.191225"
                              y3="-1.802823"
                              z3="5.703268"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.536479"
                              y3="-0.183232"
                              z3="5.615135"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.746129"
                              y3="-0.783371"
                              z3="-0.064005"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.461539"
                              y3="-0.144507"
                              z3="-0.148111"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.119734"
                              y3="-0.991509"
                              z3="-0.025259"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.834288"
                              y3="-1.471517"
                              z3="-0.058609"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.775597"
                              y3="-0.551961"
                              z3="-0.062449"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.014144"
                              y3="0.830337"
                              z3="-0.023471"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.349728"
                              y3="1.290169"
                              z3="0.009164"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.383651"
                              y3="0.393324"
                              z3="0.007871"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.625861"
                              y3="-2.533481"
                              z3="-0.079291"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.106184"
                              y3="1.700902"
                              z3="-0.013819"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.538247"
                              y3="2.357013"
                              z3="0.035447"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.408181"
                              y3="0.742034"
                              z3="0.032214"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.378777"
                              y3="1.215884"
                              z3="-0.035769"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.560515"
                              y3="-0.181756"
                              z3="-0.06834"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.061757"
                              y3="2.77176"
                              z3="0.01512"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.242864"
                              y3="1.867379"
                              z3="-0.021347"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.524321"
                              y3="-0.994343"
                              z3="-0.102645"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.699271"
                              y3="-2.010658"
                              z3="-0.063585"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.948132"
                              y3="-1.689525"
                              z3="-0.02389"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.770061"
                              y3="-3.749596"
                              z3="0.045726"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.934957"
                              y3="-4.175825"
                              z3="0.890324"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.008288"
                              y3="-4.388336"
                              z3="-0.630546"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.341428"
                              y3="-0.935888"
                              z3="2.691808"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.331865"
                              y3="-0.869563"
                              z3="3.838568"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.307112"
                              y3="-0.792213"
                              z3="5.294341"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.2366"
                              y3="-0.351426"
                              z3="5.655522"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.199379"
                              y3="-1.792933"
                              z3="5.713568"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.531545"
                              y3="-0.175348"
                              z3="5.61822"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.743858"
                              y3="-0.784799"
                              z3="-0.066687"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.460234"
                              y3="-0.144879"
                              z3="-0.131909"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.123733"
                              y3="-0.989357"
                              z3="-0.04072"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.837593"
                              y3="-1.46746"
                              z3="-0.072914"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.780011"
                              y3="-0.548885"
                              z3="-0.074821"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.019335"
                              y3="0.833666"
                              z3="-0.035498"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.355393"
                              y3="1.292261"
                              z3="-0.00404"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.38883"
                              y3="0.394926"
                              z3="-0.007209"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.627724"
                              y3="-2.529195"
                              z3="-0.094664"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.1007"
                              y3="1.705205"
                              z3="-0.024167"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.544647"
                              y3="2.358965"
                              z3="0.022526"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.413608"
                              y3="0.742984"
                              z3="0.015784"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.373941"
                              y3="1.220977"
                              z3="-0.045492"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.557337"
                              y3="-0.176646"
                              z3="-0.076586"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.068093"
                              y3="2.775913"
                              z3="0.005293"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.237491"
                              y3="1.873123"
                              z3="-0.030381"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.521708"
                              y3="-0.990945"
                              z3="-0.113873"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.699015"
                              y3="-2.005606"
                              z3="-0.064223"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.951286"
                              y3="-1.688351"
                              z3="-0.041071"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.776323"
                              y3="-3.752043"
                              z3="0.059584"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.913173"
                              y3="-4.183249"
                              z3="0.906504"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.989911"
                              y3="-4.402776"
                              z3="-0.613434"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.382501"
                              y3="-0.919152"
                              z3="2.714637"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.353538"
                              y3="-0.871598"
                              z3="3.861928"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.322149"
                              y3="-0.805064"
                              z3="5.318666"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.247758"
                              y3="-0.365135"
                              z3="5.690153"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.213831"
                              y3="-1.809837"
                              z3="5.727625"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.521552"
                              y3="-0.195431"
                              z3="5.642596"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.740394"
                              y3="-0.77791"
                              z3="-0.072853"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.456886"
                              y3="-0.136134"
                              z3="-0.113075"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.125942"
                              y3="-0.990298"
                              z3="-0.051957"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.839711"
                              y3="-1.468269"
                              z3="-0.085358"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.781847"
                              y3="-0.549539"
                              z3="-0.082141"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.021517"
                              y3="0.832549"
                              z3="-0.037194"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.357434"
                              y3="1.291297"
                              z3="-0.005486"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.390981"
                              y3="0.393945"
                              z3="-0.013307"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.629746"
                              y3="-2.529925"
                              z3="-0.110719"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.098803"
                              y3="1.703963"
                              z3="-0.019279"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.54657"
                              y3="2.357905"
                              z3="0.025187"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.415754"
                              y3="0.741981"
                              z3="0.010172"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.372152"
                              y3="1.220039"
                              z3="-0.039202"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.555415"
                              y3="-0.177225"
                              z3="-0.077468"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.0701"
                              y3="2.774517"
                              z3="0.014676"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.23575"
                              y3="1.871938"
                              z3="-0.018601"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.520956"
                              y3="-0.992371"
                              z3="-0.121459"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.697913"
                              y3="-2.007016"
                              z3="-0.079176"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.953474"
                              y3="-1.689307"
                              z3="-0.055272"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.777325"
                              y3="-3.758869"
                              z3="0.047465"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.903281"
                              y3="-4.189119"
                              z3="0.896585"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.984099"
                              y3="-4.415469"
                              z3="-0.621908"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.385244"
                              y3="-0.921449"
                              z3="2.728142"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.363598"
                              y3="-0.865886"
                              z3="3.875195"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.331409"
                              y3="-0.796315"
                              z3="5.332371"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.255389"
                              y3="-0.350996"
                              z3="5.701476"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.227726"
                              y3="-1.799818"
                              z3="5.745475"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.513939"
                              y3="-0.187802"
                              z3="5.654047"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.737778"
                              y3="-0.778483"
                              z3="-0.074739"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.455028"
                              y3="-0.136736"
                              z3="-0.097248"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.128228"
                              y3="-0.990125"
                              z3="-0.070899"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.841955"
                              y3="-1.468142"
                              z3="-0.104701"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.783735"
                              y3="-0.547737"
                              z3="-0.098605"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.024299"
                              y3="0.834274"
                              z3="-0.051397"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.360601"
                              y3="1.291733"
                              z3="-0.020517"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.393614"
                              y3="0.393896"
                              z3="-0.030725"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.632324"
                              y3="-2.529976"
                              z3="-0.13029"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.094718"
                              y3="1.70602"
                              z3="-0.027803"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.550447"
                              y3="2.358147"
                              z3="0.01204"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.418512"
                              y3="0.741542"
                              z3="-0.007156"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.36782"
                              y3="1.221793"
                              z3="-0.044754"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.553369"
                              y3="-0.175522"
                              z3="-0.08593"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.074565"
                              y3="2.77644"
                              z3="0.008209"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.231119"
                              y3="1.873872"
                              z3="-0.020305"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.515163"
                              y3="-0.988688"
                              z3="-0.135453"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.690663"
                              y3="-2.002853"
                              z3="-0.094545"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.955634"
                              y3="-1.689258"
                              z3="-0.074677"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.776866"
                              y3="-3.768437"
                              z3="0.033229"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.889835"
                              y3="-4.203269"
                              z3="0.881828"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.967836"
                              y3="-4.42891"
                              z3="-0.63697"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.391456"
                              y3="-0.922284"
                              z3="2.771303"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.376389"
                              y3="-0.867034"
                              z3="3.91838"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.349119"
                              y3="-0.795347"
                              z3="5.37626"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.270384"
                              y3="-0.340484"
                              z3="5.740164"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.256161"
                              y3="-1.798283"
                              z3="5.792791"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.500279"
                              y3="-0.193696"
                              z3="5.69958"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.735931"
                              y3="-0.773735"
                              z3="-0.083936"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.452212"
                              y3="-0.130691"
                              z3="-0.074845"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.132439"
                              y3="-0.991119"
                              z3="-0.088362"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.845811"
                              y3="-1.46829"
                              z3="-0.12113"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.788024"
                              y3="-0.549155"
                              z3="-0.106408"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.028609"
                              y3="0.832701"
                              z3="-0.052486"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.364883"
                              y3="1.290297"
                              z3="-0.023211"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.398049"
                              y3="0.392608"
                              z3="-0.041414"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.635513"
                              y3="-2.529838"
                              z3="-0.152263"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.091133"
                              y3="1.704415"
                              z3="-0.020499"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.554641"
                              y3="2.356556"
                              z3="0.014428"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.423003"
                              y3="0.740167"
                              z3="-0.019154"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.364849"
                              y3="1.220833"
                              z3="-0.035559"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.550302"
                              y3="-0.176012"
                              z3="-0.08391"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.078475"
                              y3="2.774592"
                              z3="0.020771"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.227957"
                              y3="1.872851"
                              z3="-0.004499"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.514593"
                              y3="-0.990397"
                              z3="-0.141887"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.691203"
                              y3="-2.004175"
                              z3="-0.105505"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.959578"
                              y3="-1.690497"
                              z3="-0.098549"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.77985"
                              y3="-3.773353"
                              z3="0.026443"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.875313"
                              y3="-4.209618"
                              z3="0.876432"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.955973"
                              y3="-4.440629"
                              z3="-0.64103"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.405463"
                              y3="-0.918076"
                              z3="2.784234"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.389276"
                              y3="-0.861603"
                              z3="3.931214"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.364319"
                              y3="-0.786701"
                              z3="5.388991"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.285701"
                              y3="-0.330789"
                              z3="5.751055"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.272228"
                              y3="-1.788775"
                              z3="5.807586"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.485172"
                              y3="-0.185176"
                              z3="5.712096"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.732099"
                              y3="-0.774843"
                              z3="-0.081178"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.448787"
                              y3="-0.132728"
                              z3="-0.055929"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.136827"
                              y3="-0.991854"
                              z3="-0.108796"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.850163"
                              y3="-1.469151"
                              z3="-0.139053"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.792113"
                              y3="-0.550345"
                              z3="-0.115228"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.03258"
                              y3="0.83124"
                              z3="-0.054956"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.368841"
                              y3="1.288961"
                              z3="-0.028676"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.402192"
                              y3="0.391664"
                              z3="-0.05582"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.639969"
                              y3="-2.530597"
                              z3="-0.174805"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.087276"
                              y3="1.702483"
                              z3="-0.013477"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.558473"
                              y3="2.355059"
                              z3="0.013755"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.427118"
                              y3="0.739438"
                              z3="-0.035956"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.360904"
                              y3="1.218798"
                              z3="-0.025938"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.546522"
                              y3="-0.177659"
                              z3="-0.081725"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.082324"
                              y3="2.772442"
                              z3="0.033087"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.224021"
                              y3="1.87039"
                              z3="0.012305"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.511038"
                              y3="-0.992154"
                              z3="-0.148255"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.687482"
                              y3="-2.005916"
                              z3="-0.116936"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.964076"
                              y3="-1.690956"
                              z3="-0.125815"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.779935"
                              y3="-3.779327"
                              z3="0.01506"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.864354"
                              y3="-4.217333"
                              z3="0.865338"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.944565"
                              y3="-4.449791"
                              z3="-0.652121"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.415286"
                              y3="-0.918364"
                              z3="2.804537"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.404684"
                              y3="-0.855401"
                              z3="3.951232"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.382309"
                              y3="-0.77663"
                              z3="5.409305"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.301813"
                              y3="-0.314643"
                              z3="5.768238"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.296239"
                              y3="-1.777786"
                              z3="5.83121"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.469497"
                              y3="-0.178124"
                              z3="5.731759"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.727977"
                              y3="-0.776313"
                              z3="-0.078684"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.444618"
                              y3="-0.134887"
                              z3="-0.039307"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.141715"
                              y3="-0.992824"
                              z3="-0.130962"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.854973"
                              y3="-1.4702"
                              z3="-0.157908"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.796783"
                              y3="-0.551889"
                              z3="-0.123612"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.037126"
                              y3="0.829435"
                              z3="-0.056577"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.373356"
                              y3="1.28734"
                              z3="-0.034103"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.406878"
                              y3="0.390458"
                              z3="-0.071348"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.644825"
                              y3="-2.531483"
                              z3="-0.198758"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.083091"
                              y3="1.700058"
                              z3="-0.004791"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.56292"
                              y3="2.353229"
                              z3="0.013487"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.431776"
                              y3="0.738455"
                              z3="-0.054412"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.356762"
                              y3="1.216052"
                              z3="-0.014057"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.542361"
                              y3="-0.180157"
                              z3="-0.077221"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.0864"
                              y3="2.769786"
                              z3="0.047066"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.219892"
                              y3="1.867114"
                              z3="0.031865"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.507071"
                              y3="-0.994014"
                              z3="-0.153059"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.683118"
                              y3="-2.007895"
                              z3="-0.12763"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.969022"
                              y3="-1.691613"
                              z3="-0.155875"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.780195"
                              y3="-3.783923"
                              z3="0.002776"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.853518"
                              y3="-4.224118"
                              z3="0.852969"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.932914"
                              y3="-4.45708"
                              z3="-0.664488"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.425987"
                              y3="-0.919206"
                              z3="2.824048"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.419234"
                              y3="-0.851645"
                              z3="3.970495"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.401826"
                              y3="-0.764967"
                              z3="5.428305"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.32099"
                              y3="-0.297548"
                              z3="5.780945"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.321498"
                              y3="-1.764029"
                              z3="5.85619"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.451027"
                              y3="-0.16803"
                              z3="5.750829"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.723226"
                              y3="-0.779202"
                              z3="-0.07329"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.439968"
                              y3="-0.13886"
                              z3="-0.020609"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.14548"
                              y3="-0.994427"
                              z3="-0.151171"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.85888"
                              y3="-1.472365"
                              z3="-0.175869"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.80026"
                              y3="-0.554459"
                              z3="-0.13054"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.040296"
                              y3="0.826557"
                              z3="-0.055002"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.376474"
                              y3="1.284672"
                              z3="-0.035198"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.410199"
                              y3="0.388508"
                              z3="-0.083183"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.649215"
                              y3="-2.533484"
                              z3="-0.223097"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.079806"
                              y3="1.696396"
                              z3="0.007662"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.565901"
                              y3="2.350271"
                              z3="0.018942"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.435002"
                              y3="0.736872"
                              z3="-0.068308"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.353141"
                              y3="1.211925"
                              z3="0.000509"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.538769"
                              y3="-0.183898"
                              z3="-0.071831"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.089571"
                              y3="2.765797"
                              z3="0.066219"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.216297"
                              y3="1.8623"
                              z3="0.054708"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.502908"
                              y3="-0.997044"
                              z3="-0.157602"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.678299"
                              y3="-2.011162"
                              z3="-0.139261"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.973019"
                              y3="-1.692586"
                              z3="-0.184484"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.777435"
                              y3="-3.788412"
                              z3="-0.010377"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.843577"
                              y3="-4.229543"
                              z3="0.839943"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.922725"
                              y3="-4.46319"
                              z3="-0.677652"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.435546"
                              y3="-0.920868"
                              z3="2.837732"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.433745"
                              y3="-0.8439"
                              z3="3.983604"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.418614"
                              y3="-0.749927"
                              z3="5.441124"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.335507"
                              y3="-0.275433"
                              z3="5.79015"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.344372"
                              y3="-1.747191"
                              z3="5.874238"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.436998"
                              y3="-0.155866"
                              z3="5.761607"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.719425"
                              y3="-0.782961"
                              z3="-0.067744"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.435979"
                              y3="-0.14334"
                              z3="-0.004845"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.159897"
                              y3="-0.989185"
                              z3="-0.19042"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.873336"
                              y3="-1.467822"
                              z3="-0.201932"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.814398"
                              y3="-0.553844"
                              z3="-0.143264"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.053354"
                              y3="0.82733"
                              z3="-0.067597"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.388786"
                              y3="1.28783"
                              z3="-0.060607"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.423537"
                              y3="0.39365"
                              z3="-0.121758"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.663953"
                              y3="-2.529006"
                              z3="-0.250251"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.068311"
                              y3="1.696001"
                              z3="0.006436"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.576873"
                              y3="2.353661"
                              z3="-0.006298"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.447879"
                              y3="0.743636"
                              z3="-0.117362"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.341578"
                              y3="1.212171"
                              z3="0.009517"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.527025"
                              y3="-0.183073"
                              z3="-0.061478"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.101076"
                              y3="2.765388"
                              z3="0.065172"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.204344"
                              y3="1.86232"
                              z3="0.072016"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.496806"
                              y3="-0.997674"
                              z3="-0.157945"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.674891"
                              y3="-2.011123"
                              z3="-0.131483"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.987657"
                              y3="-1.686424"
                              z3="-0.235156"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.792743"
                              y3="-3.786636"
                              z3="0.004427"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.830198"
                              y3="-4.232092"
                              z3="0.85417"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.907235"
                              y3="-4.468483"
                              z3="-0.661557"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.46566"
                              y3="-0.909026"
                              z3="2.864196"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.467316"
                              y3="-0.845143"
                              z3="4.010898"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.462032"
                              y3="-0.758637"
                              z3="5.469199"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.380323"
                              y3="-0.28592"
                              z3="5.816729"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.390453"
                              y3="-1.758905"
                              z3="5.895931"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.392824"
                              y3="-0.168032"
                              z3="5.797908"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.706531"
                              y3="-0.783075"
                              z3="-0.04725"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.422973"
                              y3="-0.144642"
                              z3="0.028036"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.153295"
                              y3="-0.994368"
                              z3="-0.182044"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.866435"
                              y3="-1.472138"
                              z3="-0.196774"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.80809"
                              y3="-0.554986"
                              z3="-0.138586"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.048514"
                              y3="0.825734"
                              z3="-0.060144"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.384664"
                              y3="1.284106"
                              z3="-0.050338"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.418275"
                              y3="0.388317"
                              z3="-0.111045"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.65635"
                              y3="-2.533083"
                              z3="-0.246366"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.071841"
                              y3="1.694985"
                              z3="0.014414"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.57438"
                              y3="2.34953"
                              z3="0.006095"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.443085"
                              y3="0.736894"
                              z3="-0.104104"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.345184"
                              y3="1.210202"
                              z3="0.015222"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.531234"
                              y3="-0.185685"
                              z3="-0.060071"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.097698"
                              y3="2.764237"
                              z3="0.07515"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.208059"
                              y3="1.860188"
                              z3="0.07796"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.496583"
                              y3="-0.99839"
                              z3="-0.15636"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.67228"
                              y3="-2.012491"
                              z3="-0.139645"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.980499"
                              y3="-1.692351"
                              z3="-0.225713"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.781962"
                              y3="-3.789571"
                              z3="-0.016487"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.828398"
                              y3="-4.23794"
                              z3="0.831311"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.902749"
                              y3="-4.466267"
                              z3="-0.686681"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.454718"
                              y3="-0.918198"
                              z3="2.859986"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.457931"
                              y3="-0.843827"
                              z3="4.00603"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.450362"
                              y3="-0.743619"
                              z3="5.463242"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.37074"
                              y3="-0.270132"
                              z3="5.804492"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.377325"
                              y3="-1.73914"
                              z3="5.900706"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.402108"
                              y3="-0.146759"
                              z3="5.787022"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.711229"
                              y3="-0.785321"
                              z3="-0.050407"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.427647"
                              y3="-0.146681"
                              z3="0.023414"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.157775"
                              y3="-0.991282"
                              z3="-0.191349"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.871263"
                              y3="-1.470148"
                              z3="-0.2012"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.812361"
                              y3="-0.554335"
                              z3="-0.140994"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.05213"
                              y3="0.826742"
                              z3="-0.065515"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.387893"
                              y3="1.28628"
                              z3="-0.060523"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.421998"
                              y3="0.391499"
                              z3="-0.123214"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.662055"
                              y3="-2.531361"
                              z3="-0.248837"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.068168"
                              y3="1.695771"
                              z3="0.010846"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.576762"
                              y3="2.351973"
                              z3="-0.006296"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.446528"
                              y3="0.740951"
                              z3="-0.120156"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.341153"
                              y3="1.211168"
                              z3="0.015842"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.527187"
                              y3="-0.184522"
                              z3="-0.05651"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.10141"
                              y3="2.765122"
                              z3="0.069674"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.203882"
                              y3="1.861191"
                              z3="0.080117"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.493489"
                              y3="-0.998396"
                              z3="-0.154372"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.669403"
                              y3="-2.012372"
                              z3="-0.132009"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.985389"
                              y3="-1.688648"
                              z3="-0.236923"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.782908"
                              y3="-3.787949"
                              z3="-0.00307"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.828661"
                              y3="-4.233564"
                              z3="0.846248"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.903198"
                              y3="-4.465979"
                              z3="-0.67199"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.46311"
                              y3="-0.912646"
                              z3="2.862261"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.469461"
                              y3="-0.841425"
                              z3="4.0085"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.464142"
                              y3="-0.753126"
                              z3="5.466506"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.382325"
                              y3="-0.278972"
                              z3="5.812494"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.393406"
                              y3="-1.752487"
                              z3="5.895452"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.390543"
                              y3="-0.161868"
                              z3="5.794557"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.707258"
                              y3="-0.783702"
                              z3="-0.042059"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.423202"
                              y3="-0.144673"
                              z3="0.032795"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.170371"
                              y3="-0.984814"
                              z3="-0.225669"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.884285"
                              y3="-1.4649"
                              z3="-0.217753"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.825133"
                              y3="-0.550763"
                              z3="-0.148323"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.064325"
                              y3="0.830869"
                              z3="-0.081568"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.399497"
                              y3="1.291956"
                              z3="-0.094519"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.433901"
                              y3="0.3983"
                              z3="-0.166371"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.675818"
                              y3="-2.526518"
                              z3="-0.259061"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.05611"
                              y3="1.699447"
                              z3="0.003518"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.587573"
                              y3="2.358107"
                              z3="-0.046929"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.457945"
                              y3="0.748997"
                              z3="-0.177475"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.328768"
                              y3="1.21429"
                              z3="0.023396"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.514522"
                              y3="-0.181702"
                              z3="-0.041329"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.113391"
                              y3="2.769109"
                              z3="0.0565"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.191215"
                              y3="1.864021"
                              z3="0.094001"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.481735"
                              y3="-0.995753"
                              z3="-0.145738"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.65718"
                              y3="-2.009563"
                              z3="-0.112512"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.998064"
                              y3="-1.681525"
                              z3="-0.279006"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.776086"
                              y3="-3.782931"
                              z3="0.028058"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823432"
                              y3="-4.221524"
                              z3="0.880992"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.899515"
                              y3="-4.46404"
                              z3="-0.637121"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.48818"
                              y3="-0.9031"
                              z3="2.875922"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.502541"
                              y3="-0.846553"
                              z3="4.022875"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.510211"
                              y3="-0.776674"
                              z3="5.482065"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.428086"
                              y3="-0.300309"
                              z3="5.825596"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.450172"
                              y3="-1.781841"
                              z3="5.898803"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.345712"
                              y3="-0.196021"
                              z3="5.825361"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.693954"
                              y3="-0.781073"
                              z3="-0.013166"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.409156"
                              y3="-0.142246"
                              z3="0.06973"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.180044"
                              y3="-0.977984"
                              z3="-0.248868"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.894544"
                              y3="-1.45923"
                              z3="-0.224787"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.834978"
                              y3="-0.545584"
                              z3="-0.15294"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.074009"
                              y3="0.836623"
                              z3="-0.09972"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.408551"
                              y3="1.298696"
                              z3="-0.128803"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.442986"
                              y3="0.405558"
                              z3="-0.203296"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.687011"
                              y3="-2.52139"
                              z3="-0.255789"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.045888"
                              y3="1.70518"
                              z3="-0.01235"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.59601"
                              y3="2.365364"
                              z3="-0.09153"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.466551"
                              y3="0.75702"
                              z3="-0.227001"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.317705"
                              y3="1.219674"
                              z3="0.021552"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.504235"
                              y3="-0.176872"
                              z3="-0.029712"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.12349"
                              y3="2.775312"
                              z3="0.0305"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.179694"
                              y3="1.869848"
                              z3="0.093592"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.471213"
                              y3="-0.990791"
                              z3="-0.135432"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.646295"
                              y3="-2.00429"
                              z3="-0.089485"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.007811"
                              y3="-1.674416"
                              z3="-0.304579"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.764254"
                              y3="-3.776163"
                              z3="0.062755"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823508"
                              y3="-4.206579"
                              z3="0.919123"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.901022"
                              y3="-4.458354"
                              z3="-0.598708"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.510185"
                              y3="-0.896699"
                              z3="2.88724"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.528918"
                              y3="-0.855358"
                              z3="4.034769"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.547083"
                              y3="-0.807742"
                              z3="5.494876"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.463959"
                              y3="-0.330247"
                              z3="5.839374"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.495969"
                              y3="-1.819468"
                              z3="5.896596"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.310237"
                              y3="-0.238063"
                              z3="5.852703"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.683574"
                              y3="-0.775271"
                              z3="0.012099"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.39757"
                              y3="-0.135529"
                              z3="0.098092"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.195179"
                              y3="-0.973326"
                              z3="-0.297177"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.910198"
                              y3="-1.455424"
                              z3="-0.248575"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.851056"
                              y3="-0.542402"
                              z3="-0.160888"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.090092"
                              y3="0.840551"
                              z3="-0.116486"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.423987"
                              y3="1.303462"
                              z3="-0.170699"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.457953"
                              y3="0.410694"
                              z3="-0.260896"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.702787"
                              y3="-2.517936"
                              z3="-0.273374"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.02954"
                              y3="1.709093"
                              z3="-0.014395"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.611401"
                              y3="2.370547"
                              z3="-0.14052"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.480956"
                              y3="0.762935"
                              z3="-0.304497"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.301109"
                              y3="1.223363"
                              z3="0.041494"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.487499"
                              y3="-0.173631"
                              z3="-0.002822"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.14041"
                              y3="2.779539"
                              z3="0.021774"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.162543"
                              y3="1.87332"
                              z3="0.12531"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.455846"
                              y3="-0.98776"
                              z3="-0.122008"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.63068"
                              y3="-2.000915"
                              z3="-0.070094"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.022457"
                              y3="-1.669506"
                              z3="-0.365946"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.740049"
                              y3="-3.770533"
                              z3="0.092226"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.80446"
                              y3="-4.190314"
                              z3="0.953699"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.886726"
                              y3="-4.458592"
                              z3="-0.561419"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.557996"
                              y3="-0.889772"
                              z3="2.902088"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.581378"
                              y3="-0.860942"
                              z3="4.050142"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.610681"
                              y3="-0.829196"
                              z3="5.510859"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.526245"
                              y3="-0.34816"
                              z3="5.854518"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.569781"
                              y3="-1.845829"
                              z3="5.901746"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.248914"
                              y3="-0.270116"
                              z3="5.880984"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.665879"
                              y3="-0.772799"
                              z3="0.058614"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.379826"
                              y3="-0.133104"
                              z3="0.156616"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.208322"
                              y3="-0.967805"
                              z3="-0.337895"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.924404"
                              y3="-1.450594"
                              z3="-0.26708"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.865745"
                              y3="-0.53808"
                              z3="-0.167598"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.104528"
                              y3="0.8455"
                              z3="-0.134322"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.43731"
                              y3="1.308988"
                              z3="-0.210999"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.470558"
                              y3="0.416565"
                              z3="-0.312474"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.717201"
                              y3="-2.513365"
                              z3="-0.283967"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.014953"
                              y3="1.713739"
                              z3="-0.021802"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.624532"
                              y3="2.376344"
                              z3="-0.189169"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.492587"
                              y3="0.76948"
                              z3="-0.373613"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.28587"
                              y3="1.2276"
                              z3="0.054584"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.471725"
                              y3="-0.169416"
                              z3="0.020559"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.155257"
                              y3="2.784387"
                              z3="0.005906"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.146923"
                              y3="1.876832"
                              z3="0.147444"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.441032"
                              y3="-0.98352"
                              z3="-0.108389"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.615482"
                              y3="-1.996419"
                              z3="-0.050601"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.03497"
                              y3="-1.66366"
                              z3="-0.416374"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.724231"
                              y3="-3.763943"
                              z3="0.124427"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.793775"
                              y3="-4.174962"
                              z3="0.989843"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.876271"
                              y3="-4.457758"
                              z3="-0.522433"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.601451"
                              y3="-0.87455"
                              z3="2.917319"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.629547"
                              y3="-0.864396"
                              z3="4.065912"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.665167"
                              y3="-0.85515"
                              z3="5.527192"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.578419"
                              y3="-0.37216"
                              z3="5.874714"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.634119"
                              y3="-1.878493"
                              z3="5.901982"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.197734"
                              y3="-0.308937"
                              z3="5.910129"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.649085"
                              y3="-0.768764"
                              z3="0.101589"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.359947"
                              y3="-0.134218"
                              z3="0.195392"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.218961"
                              y3="-0.961806"
                              z3="-0.369748"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.936739"
                              y3="-1.445087"
                              z3="-0.278868"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.879517"
                              y3="-0.531585"
                              z3="-0.174098"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.117655"
                              y3="0.852142"
                              z3="-0.1573"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.448398"
                              y3="1.31577"
                              z3="-0.254736"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.4804"
                              y3="0.422878"
                              z3="-0.359723"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.729637"
                              y3="-2.507761"
                              z3="-0.282959"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.001387"
                              y3="1.719806"
                              z3="-0.039598"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635455"
                              y3="2.383017"
                              z3="-0.245091"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.501057"
                              y3="0.775772"
                              z3="-0.43554"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.270166"
                              y3="1.232768"
                              z3="0.060156"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.454559"
                              y3="-0.16413"
                              z3="0.045462"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.168494"
                              y3="2.790337"
                              z3="-0.027282"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.130753"
                              y3="1.881101"
                              z3="0.155909"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.425429"
                              y3="-0.976907"
                              z3="-0.090104"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.598563"
                              y3="-1.989824"
                              z3="-0.023928"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.044851"
                              y3="-1.657315"
                              z3="-0.451699"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.707647"
                              y3="-3.755553"
                              z3="0.159634"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.78792"
                              y3="-4.164786"
                              z3="1.024167"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.866181"
                              y3="-4.448894"
                              z3="-0.485223"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.633125"
                              y3="-0.861223"
                              z3="2.929268"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.677399"
                              y3="-0.872324"
                              z3="4.0776"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.716333"
                              y3="-0.887185"
                              z3="5.538194"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.62698"
                              y3="-0.402384"
                              z3="5.889744"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.69856"
                              y3="-1.917354"
                              z3="5.895408"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.149725"
                              y3="-0.355524"
                              z3="5.93461"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.629075"
                              y3="-0.764667"
                              z3="0.147372"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.341661"
                              y3="-0.126039"
                              z3="0.258649"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.209735"
                              y3="-0.968836"
                              z3="-0.359263"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.926622"
                              y3="-1.449932"
                              z3="-0.277372"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.871172"
                              y3="-0.533472"
                              z3="-0.174527"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.110551"
                              y3="0.849603"
                              z3="-0.150597"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.44219"
                              y3="1.311054"
                              z3="-0.239394"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.473197"
                              y3="0.415852"
                              z3="-0.342312"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.717917"
                              y3="-2.512361"
                              z3="-0.285836"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.006349"
                              y3="1.719816"
                              z3="-0.032014"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.630886"
                              y3="2.378158"
                              z3="-0.22424"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.49468"
                              y3="0.766765"
                              z3="-0.410804"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.274885"
                              y3="1.234324"
                              z3="0.063621"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.460359"
                              y3="-0.164128"
                              z3="0.042615"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.163776"
                              y3="2.790699"
                              z3="-0.014399"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.133936"
                              y3="1.885244"
                              z3="0.161496"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.432231"
                              y3="-0.97821"
                              z3="-0.095354"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.604708"
                              y3="-1.991016"
                              z3="-0.036248"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.03485"
                              y3="-1.666021"
                              z3="-0.438889"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.698803"
                              y3="-3.759223"
                              z3="0.141481"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.76602"
                              y3="-4.169302"
                              z3="1.008797"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.856618"
                              y3="-4.456802"
                              z3="-0.500241"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.620114"
                              y3="-0.867622"
                              z3="2.921639"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.657482"
                              y3="-0.870564"
                              z3="4.06909"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.701831"
                              y3="-0.873057"
                              z3="5.528342"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.61577"
                              y3="-0.38835"
                              z3="5.870945"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.680845"
                              y3="-1.898337"
                              z3="5.896344"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.159443"
                              y3="-0.334295"
                              z3="5.921966"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.634462"
                              y3="-0.76424"
                              z3="0.142131"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.345455"
                              y3="-0.122504"
                              z3="0.2533"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.224618"
                              y3="-0.959499"
                              z3="-0.395421"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.943362"
                              y3="-1.441655"
                              z3="-0.289548"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.887743"
                              y3="-0.526029"
                              z3="-0.181536"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.125302"
                              y3="0.856866"
                              z3="-0.175733"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.454911"
                              y3="1.319617"
                              z3="-0.288767"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.486016"
                              y3="0.425334"
                              z3="-0.397313"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.736366"
                              y3="-2.504328"
                              z3="-0.282899"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.008405"
                              y3="1.725292"
                              z3="-0.050602"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.642023"
                              y3="2.386871"
                              z3="-0.28738"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.50603"
                              y3="0.777129"
                              z3="-0.484353"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.257715"
                              y3="1.237873"
                              z3="0.068205"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.441579"
                              y3="-0.161084"
                              z3="0.065151"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17666"
                              y3="2.796405"
                              z3="-0.047016"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.116915"
                              y3="1.887588"
                              z3="0.170737"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.413203"
                              y3="-0.973055"
                              z3="-0.078779"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.583199"
                              y3="-1.986083"
                              z3="-0.009593"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.04985"
                              y3="-1.655934"
                              z3="-0.479265"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.685957"
                              y3="-3.753507"
                              z3="0.175642"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.779262"
                              y3="-4.158794"
                              z3="1.04018"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.86042"
                              y3="-4.442693"
                              z3="-0.46801"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.642032"
                              y3="-0.856584"
                              z3="2.945157"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.698049"
                              y3="-0.879948"
                              z3="4.091741"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759005"
                              y3="-0.906382"
                              z3="5.550838"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.672593"
                              y3="-0.419823"
                              z3="5.890839"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.75101"
                              y3="-1.937633"
                              z3="5.902466"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.102302"
                              y3="-0.38145"
                              z3="5.962602"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.613816"
                              y3="-0.762448"
                              z3="0.186059"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.323681"
                              y3="-0.122803"
                              z3="0.306871"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.234696"
                              y3="-0.955761"
                              z3="-0.431104"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.955261"
                              y3="-1.438068"
                              z3="-0.306225"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.900219"
                              y3="-0.52242"
                              z3="-0.189745"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137041"
                              y3="0.860811"
                              z3="-0.195013"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464939"
                              y3="1.323326"
                              z3="-0.327595"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495143"
                              y3="0.429058"
                              z3="-0.444071"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.749325"
                              y3="-2.500869"
                              z3="-0.291203"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.020976"
                              y3="1.72903"
                              z3="-0.060121"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.651521"
                              y3="2.390648"
                              z3="-0.334378"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513748"
                              y3="0.780906"
                              z3="-0.545779"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243482"
                              y3="1.241642"
                              z3="0.07814"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42692"
                              y3="-0.156956"
                              z3="0.08569"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.188751"
                              y3="2.800231"
                              z3="-0.064722"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.101792"
                              y3="1.89132"
                              z3="0.188101"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.398813"
                              y3="-0.968649"
                              z3="-0.066831"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.568069"
                              y3="-1.981204"
                              z3="0.009851"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.059174"
                              y3="-1.652302"
                              z3="-0.521478"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.648887"
                              y3="-3.749581"
                              z3="0.200906"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.766553"
                              y3="-4.138329"
                              z3="1.06963"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.862425"
                              y3="-4.434864"
                              z3="-0.433901"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.672172"
                              y3="-0.843428"
                              z3="2.962888"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.737589"
                              y3="-0.884684"
                              z3="4.108466"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.810562"
                              y3="-0.930909"
                              z3="5.566611"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.724019"
                              y3="-0.443892"
                              z3="5.905838"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.811604"
                              y3="-1.967031"
                              z3="5.903586"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.05039"
                              y3="-0.417195"
                              z3="5.993005"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.597436"
                              y3="-0.758299"
                              z3="0.223997"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305708"
                              y3="-0.119288"
                              z3="0.355733"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.239356"
                              y3="-0.954681"
                              z3="-0.447106"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.961332"
                              y3="-1.438196"
                              z3="-0.313449"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906438"
                              y3="-0.522384"
                              z3="-0.1946"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.141189"
                              y3="0.862136"
                              z3="-0.206477"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467999"
                              y3="1.32489"
                              z3="-0.347785"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498213"
                              y3="0.430617"
                              z3="-0.466451"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.756572"
                              y3="-2.501237"
                              z3="-0.293527"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.025612"
                              y3="1.730656"
                              z3="-0.068195"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.653826"
                              y3="2.39237"
                              z3="-0.359421"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.515899"
                              y3="0.782929"
                              z3="-0.574774"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.236878"
                              y3="1.242876"
                              z3="0.079064"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.417665"
                              y3="-0.155556"
                              z3="0.092396"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.191971"
                              y3="2.802127"
                              z3="-0.077338"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.094624"
                              y3="1.892848"
                              z3="0.191751"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389678"
                              y3="-0.968396"
                              z3="-0.061688"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557087"
                              y3="-1.981178"
                              z3="0.019624"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.064063"
                              y3="-1.650772"
                              z3="-0.539469"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596585"
                              y3="-3.751531"
                              z3="0.212815"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.769383"
                              y3="-4.10682"
                              z3="1.084803"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.890928"
                              y3="-4.419008"
                              z3="-0.406393"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.694871"
                              y3="-0.825534"
                              z3="2.974193"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.75759"
                              y3="-0.884652"
                              z3="4.119107"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.834266"
                              y3="-0.948295"
                              z3="5.57664"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.748517"
                              y3="-0.465073"
                              z3="5.919045"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.836308"
                              y3="-1.988427"
                              z3="5.900701"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.025555"
                              y3="-0.440289"
                              z3="6.011861"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.58602"
                              y3="-0.757852"
                              z3="0.238094"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.292474"
                              y3="-0.118324"
                              z3="0.376857"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244775"
                              y3="-0.957319"
                              z3="-0.47165"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967669"
                              y3="-1.441866"
                              z3="-0.332077"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912486"
                              y3="-0.527524"
                              z3="-0.199919"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.147333"
                              y3="0.857421"
                              z3="-0.204547"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.473439"
                              y3="1.320637"
                              z3="-0.35236"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.503146"
                              y3="0.427626"
                              z3="-0.484226"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.763457"
                              y3="-2.505062"
                              z3="-0.318958"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.030726"
                              y3="1.725449"
                              z3="-0.053956"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.659077"
                              y3="2.388117"
                              z3="-0.358864"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519982"
                              y3="0.78093"
                              z3="-0.598081"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.232605"
                              y3="1.237484"
                              z3="0.097023"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.414277"
                              y3="-0.159604"
                              z3="0.101449"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.19712"
                              y3="2.796773"
                              z3="-0.056993"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.090162"
                              y3="1.885969"
                              z3="0.219149"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.384668"
                              y3="-0.97247"
                              z3="-0.062707"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.551466"
                              y3="-1.985961"
                              z3="0.009371"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.068957"
                              y3="-1.6527"
                              z3="-0.574617"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.557973"
                              y3="-3.756583"
                              z3="0.192535"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.735567"
                              y3="-4.095607"
                              z3="1.072986"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.894565"
                              y3="-4.41669"
                              z3="-0.414086"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.746465"
                              y3="-0.822252"
                              z3="2.986584"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.792807"
                              y3="-0.874752"
                              z3="4.132383"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.856294"
                              y3="-0.935193"
                              z3="5.589943"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.765173"
                              y3="-0.445852"
                              z3="5.940242"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.860098"
                              y3="-1.974946"
                              z3="5.915434"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.010245"
                              y3="-0.430712"
                              z3="6.016664"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.582475"
                              y3="-0.759089"
                              z3="0.248433"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.288667"
                              y3="-0.122979"
                              z3="0.401122"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.239505"
                              y3="-0.957559"
                              z3="-0.455025"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.960977"
                              y3="-1.442461"
                              z3="-0.325431"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90562"
                              y3="-0.527438"
                              z3="-0.201099"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.142034"
                              y3="0.857357"
                              z3="-0.204456"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.469345"
                              y3="1.320643"
                              z3="-0.340898"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499239"
                              y3="0.427344"
                              z3="-0.464533"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.756204"
                              y3="-2.505523"
                              z3="-0.314605"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.026655"
                              y3="1.725973"
                              z3="-0.064812"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.655693"
                              y3="2.387945"
                              z3="-0.345508"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517267"
                              y3="0.780301"
                              z3="-0.569846"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.236587"
                              y3="1.238388"
                              z3="0.073211"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.418874"
                              y3="-0.158126"
                              z3="0.078022"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.193936"
                              y3="2.79691"
                              z3="-0.067085"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.094274"
                              y3="1.887266"
                              z3="0.185866"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391347"
                              y3="-0.972708"
                              z3="-0.072958"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.561062"
                              y3="-1.98676"
                              z3="0.002286"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.064037"
                              y3="-1.652937"
                              z3="-0.552201"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.546974"
                              y3="-3.760013"
                              z3="0.189987"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.7314"
                              y3="-4.085221"
                              z3="1.076885"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.920707"
                              y3="-4.40949"
                              z3="-0.411452"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.754234"
                              y3="-0.810547"
                              z3="2.994562"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.789107"
                              y3="-0.8690"
                              z3="4.141678"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.831427"
                              y3="-0.941034"
                              z3="5.601059"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.735265"
                              y3="-0.45431"
                              z3="5.967814"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.832912"
                              y3="-1.985052"
                              z3="5.916289"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.041754"
                              y3="-0.440955"
                              z3="6.02224"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589457"
                              y3="-0.758179"
                              z3="0.213833"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.293487"
                              y3="-0.121571"
                              z3="0.366455"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.253224"
                              y3="-0.950426"
                              z3="-0.477624"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.977227"
                              y3="-1.438214"
                              z3="-0.334202"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.920609"
                              y3="-0.52602"
                              z3="-0.202704"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.153246"
                              y3="0.858421"
                              z3="-0.211724"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.477417"
                              y3="1.325969"
                              z3="-0.362941"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.508753"
                              y3="0.435397"
                              z3="-0.49432"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.775202"
                              y3="-2.50208"
                              z3="-0.317154"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.035668"
                              y3="1.723137"
                              z3="-0.062574"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.660115"
                              y3="2.394154"
                              z3="-0.372646"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.524553"
                              y3="0.791253"
                              z3="-0.611033"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.225949"
                              y3="1.231022"
                              z3="0.089549"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.405967"
                              y3="-0.168192"
                              z3="0.096588"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.199289"
                              y3="2.79496"
                              z3="-0.068687"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.085462"
                              y3="1.876815"
                              z3="0.210096"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.37732"
                              y3="-0.977746"
                              z3="-0.061403"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.542181"
                              y3="-1.994093"
                              z3="0.005084"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078779"
                              y3="-1.643875"
                              z3="-0.580053"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.556412"
                              y3="-3.766958"
                              z3="0.180643"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.752002"
                              y3="-4.110332"
                              z3="1.056434"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.93676"
                              y3="-4.391633"
                              z3="-0.442814"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.79214"
                              y3="-0.818132"
                              z3="3.013758"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.818568"
                              y3="-0.86819"
                              z3="4.16099"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.861198"
                              y3="-0.934642"
                              z3="5.61963"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.762304"
                              y3="-0.441405"
                              z3="5.985325"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.866287"
                              y3="-1.976128"
                              z3="5.941021"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.013829"
                              y3="-0.435638"
                              z3="6.036126"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.573997"
                              y3="-0.769962"
                              z3="0.239971"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.276213"
                              y3="-0.134217"
                              z3="0.404941"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.258399"
                              y3="-0.946669"
                              z3="-0.468353"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.983258"
                              y3="-1.4366"
                              z3="-0.327634"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.924709"
                              y3="-0.525771"
                              z3="-0.202039"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.154222"
                              y3="0.860628"
                              z3="-0.211954"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.47781"
                              y3="1.329795"
                              z3="-0.360395"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.510945"
                              y3="0.440021"
                              z3="-0.487635"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.78324"
                              y3="-2.500968"
                              z3="-0.308842"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.033535"
                              y3="1.724494"
                              z3="-0.0661"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.658734"
                              y3="2.398363"
                              z3="-0.371876"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.526205"
                              y3="0.797261"
                              z3="-0.602888"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.227636"
                              y3="1.230838"
                              z3="0.082499"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.404442"
                              y3="-0.167515"
                              z3="0.089711"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.195474"
                              y3="2.796903"
                              z3="-0.071765"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.088251"
                              y3="1.876292"
                              z3="0.200525"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.371837"
                              y3="-0.977594"
                              z3="-0.066274"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.538009"
                              y3="-1.99256"
                              z3="0.019344"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.085631"
                              y3="-1.638778"
                              z3="-0.567387"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.578337"
                              y3="-3.761432"
                              z3="0.216833"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.774489"
                              y3="-4.114382"
                              z3="1.087785"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.956444"
                              y3="-4.377067"
                              z3="-0.417282"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.831632"
                              y3="-0.806025"
                              z3="2.996656"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.83519"
                              y3="-0.869342"
                              z3="4.143242"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.847195"
                              y3="-0.948518"
                              z3="5.601392"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.740805"
                              y3="-0.459331"
                              z3="5.99022"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.842777"
                              y3="-1.992017"
                              z3="5.914486"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.035617"
                              y3="-0.451154"
                              z3="6.002796"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.570254"
                              y3="-0.770189"
                              z3="0.230772"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.275333"
                              y3="-0.135437"
                              z3="0.394442"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.255986"
                              y3="-0.949268"
                              z3="-0.468742"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.980388"
                              y3="-1.437833"
                              z3="-0.328484"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.922874"
                              y3="-0.526265"
                              z3="-0.201291"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.152502"
                              y3="0.858948"
                              z3="-0.210584"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.476329"
                              y3="1.327461"
                              z3="-0.359331"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50939"
                              y3="0.437068"
                              z3="-0.487064"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.779818"
                              y3="-2.501899"
                              z3="-0.311073"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.033344"
                              y3="1.723429"
                              z3="-0.063655"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.657538"
                              y3="2.395813"
                              z3="-0.370389"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.524966"
                              y3="0.793391"
                              z3="-0.60206"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.227561"
                              y3="1.23101"
                              z3="0.085862"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.404476"
                              y3="-0.16847"
                              z3="0.091957"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.195737"
                              y3="2.795623"
                              z3="-0.069472"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.087385"
                              y3="1.877699"
                              z3="0.203945"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.37435"
                              y3="-0.978093"
                              z3="-0.064439"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.539777"
                              y3="-1.992159"
                              z3="0.014175"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.082754"
                              y3="-1.642311"
                              z3="-0.568258"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.563676"
                              y3="-3.761744"
                              z3="0.200496"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.758154"
                              y3="-4.112473"
                              z3="1.07385"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959406"
                              y3="-4.373082"
                              z3="-0.424898"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.823765"
                              y3="-0.809895"
                              z3="3.000719"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.836679"
                              y3="-0.868413"
                              z3="4.147318"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.848745"
                              y3="-0.942466"
                              z3="5.605798"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.741901"
                              y3="-0.451448"
                              z3="5.991682"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.847614"
                              y3="-1.984411"
                              z3="5.923784"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.034558"
                              y3="-0.444764"
                              z3="6.00454"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.571264"
                              y3="-0.773801"
                              z3="0.231133"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.276279"
                              y3="-0.138401"
                              z3="0.39476"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.257387"
                              y3="-0.947813"
                              z3="-0.467825"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.98189"
                              y3="-1.436254"
                              z3="-0.324795"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.923987"
                              y3="-0.52517"
                              z3="-0.199274"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.153957"
                              y3="0.859372"
                              z3="-0.214044"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.477571"
                              y3="1.327816"
                              z3="-0.365621"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.510686"
                              y3="0.437999"
                              z3="-0.490808"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781586"
                              y3="-2.500174"
                              z3="-0.304316"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.035213"
                              y3="1.723584"
                              z3="-0.070553"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.658614"
                              y3="2.395966"
                              z3="-0.380524"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.526074"
                              y3="0.794468"
                              z3="-0.607654"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.225525"
                              y3="1.231646"
                              z3="0.081985"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.403283"
                              y3="-0.167451"
                              z3="0.094232"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.198078"
                              y3="2.795278"
                              z3="-0.081893"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.085455"
                              y3="1.877812"
                              z3="0.197116"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.37306"
                              y3="-0.976957"
                              z3="-0.059619"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.537005"
                              y3="-1.991166"
                              z3="0.014864"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.08408"
                              y3="-1.640726"
                              z3="-0.565665"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.56673"
                              y3="-3.760089"
                              z3="0.195308"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.762903"
                              y3="-4.109289"
                              z3="1.068785"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.954095"
                              y3="-4.377108"
                              z3="-0.432158"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842484"
                              y3="-0.806135"
                              z3="3.00808"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.845593"
                              y3="-0.868301"
                              z3="4.154651"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.850153"
                              y3="-0.945959"
                              z3="5.613266"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.740835"
                              y3="-0.456046"
                              z3="6.006271"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.847408"
                              y3="-1.989765"
                              z3="5.926196"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.036232"
                              y3="-0.451367"
                              z3="6.010244"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.569951"
                              y3="-0.772166"
                              z3="0.234424"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.275726"
                              y3="-0.138762"
                              z3="0.399601"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.259974"
                              y3="-0.946237"
                              z3="-0.469268"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.984819"
                              y3="-1.435767"
                              z3="-0.326808"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.926306"
                              y3="-0.525164"
                              z3="-0.201115"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.154975"
                              y3="0.859907"
                              z3="-0.215383"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.478358"
                              y3="1.329271"
                              z3="-0.366199"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.512155"
                              y3="0.440043"
                              z3="-0.491337"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.785201"
                              y3="-2.499972"
                              z3="-0.306632"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.035349"
                              y3="1.723416"
                              z3="-0.070467"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.658733"
                              y3="2.397719"
                              z3="-0.380279"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.527329"
                              y3="0.797383"
                              z3="-0.60736"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.224939"
                              y3="1.230398"
                              z3="0.08217"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.401041"
                              y3="-0.168985"
                              z3="0.092985"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.196682"
                              y3="2.795583"
                              z3="-0.080226"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.085537"
                              y3="1.875837"
                              z3="0.198738"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.370192"
                              y3="-0.977881"
                              z3="-0.060845"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.534351"
                              y3="-1.992633"
                              z3="0.016831"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.08728"
                              y3="-1.63851"
                              z3="-0.56713"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.570391"
                              y3="-3.760665"
                              z3="0.201932"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.770349"
                              y3="-4.106576"
                              z3="1.075693"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.964532"
                              y3="-4.374643"
                              z3="-0.424015"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.852693"
                              y3="-0.802383"
                              z3="3.006629"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.85159"
                              y3="-0.867591"
                              z3="4.153175"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.849506"
                              y3="-0.948336"
                              z3="5.611673"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.738433"
                              y3="-0.45867"
                              z3="6.008962"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.846403"
                              y3="-1.992743"
                              z3="5.92306"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.038528"
                              y3="-0.454571"
                              z3="6.005933"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.567632"
                              y3="-0.774282"
                              z3="0.232059"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.272949"
                              y3="-0.140702"
                              z3="0.397499"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.261594"
                              y3="-0.945544"
                              z3="-0.47244"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.986668"
                              y3="-1.435416"
                              z3="-0.328854"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.928019"
                              y3="-0.524945"
                              z3="-0.202302"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.156132"
                              y3="0.860411"
                              z3="-0.216485"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.479347"
                              y3="1.330006"
                              z3="-0.368271"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.513355"
                              y3="0.440879"
                              z3="-0.494549"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.787434"
                              y3="-2.499703"
                              z3="-0.308359"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.036404"
                              y3="1.723688"
                              z3="-0.070354"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.659486"
                              y3="2.398528"
                              z3="-0.382299"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.528404"
                              y3="0.798417"
                              z3="-0.611397"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.223401"
                              y3="1.23032"
                              z3="0.083113"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.398939"
                              y3="-0.16923"
                              z3="0.093657"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.197488"
                              y3="2.795959"
                              z3="-0.08035"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.083918"
                              y3="1.875796"
                              z3="0.200285"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.367939"
                              y3="-0.977863"
                              z3="-0.060767"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.532892"
                              y3="-1.992363"
                              z3="0.018479"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.089067"
                              y3="-1.637662"
                              z3="-0.571123"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.571752"
                              y3="-3.75914"
                              z3="0.207807"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.771824"
                              y3="-4.103987"
                              z3="1.0820"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.963886"
                              y3="-4.374003"
                              z3="-0.417747"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.866408"
                              y3="-0.798678"
                              z3="3.007006"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.861699"
                              y3="-0.86731"
                              z3="4.153383"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.851774"
                              y3="-0.951364"
                              z3="5.61154"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.737768"
                              y3="-0.46099"
                              z3="6.01447"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.848844"
                              y3="-1.996199"
                              z3="5.921434"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.038992"
                              y3="-0.459366"
                              z3="6.001618"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.56554"
                              y3="-0.77525"
                              z3="0.232025"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.270657"
                              y3="-0.141749"
                              z3="0.398756"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.2620"
                              y3="-0.945624"
                              z3="-0.475758"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.987169"
                              y3="-1.435373"
                              z3="-0.33075"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.928841"
                              y3="-0.524748"
                              z3="-0.203216"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.157114"
                              y3="0.860537"
                              z3="-0.217665"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.480176"
                              y3="1.330013"
                              z3="-0.370976"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.513922"
                              y3="0.440752"
                              z3="-0.498322"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.787841"
                              y3="-2.499609"
                              z3="-0.309733"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.037664"
                              y3="1.723837"
                              z3="-0.069988"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.66044"
                              y3="2.398481"
                              z3="-0.38527"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.528894"
                              y3="0.798139"
                              z3="-0.616291"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.221921"
                              y3="1.23041"
                              z3="0.084906"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.397662"
                              y3="-0.169276"
                              z3="0.095083"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.198772"
                              y3="2.796112"
                              z3="-0.079948"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.082264"
                              y3="1.875928"
                              z3="0.203195"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.366823"
                              y3="-0.977775"
                              z3="-0.060174"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.531873"
                              y3="-1.992249"
                              z3="0.018513"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.089272"
                              y3="-1.63783"
                              z3="-0.575181"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.567831"
                              y3="-3.758806"
                              z3="0.208503"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.773273"
                              y3="-4.10083"
                              z3="1.082202"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.957923"
                              y3="-4.375279"
                              z3="-0.41663"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.874319"
                              y3="-0.796831"
                              z3="3.009259"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.867892"
                              y3="-0.866803"
                              z3="4.155507"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.855388"
                              y3="-0.952064"
                              z3="5.613629"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.740123"
                              y3="-0.461262"
                              z3="6.018645"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.85302"
                              y3="-1.997178"
                              z3="5.92249"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.036658"
                              y3="-0.461457"
                              z3="6.002502"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.564166"
                              y3="-0.775538"
                              z3="0.233327"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.269135"
                              y3="-0.142433"
                              z3="0.402419"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.260822"
                              y3="-0.946306"
                              z3="-0.476325"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.985833"
                              y3="-1.435686"
                              z3="-0.331406"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.927892"
                              y3="-0.524797"
                              z3="-0.203158"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.156795"
                              y3="0.860399"
                              z3="-0.21685"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.479973"
                              y3="1.329512"
                              z3="-0.37012"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.5133"
                              y3="0.439972"
                              z3="-0.498139"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.786079"
                              y3="-2.499851"
                              z3="-0.310986"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.037791"
                              y3="1.723966"
                              z3="-0.068818"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.660655"
                              y3="2.3979"
                              z3="-0.383868"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.528369"
                              y3="0.797057"
                              z3="-0.616104"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.221869"
                              y3="1.230836"
                              z3="0.085624"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.398215"
                              y3="-0.168799"
                              z3="0.095074"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.19942"
                              y3="2.796133"
                              z3="-0.078099"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.081989"
                              y3="1.876529"
                              z3="0.204059"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.367857"
                              y3="-0.977525"
                              z3="-0.06039"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.532997"
                              y3="-1.992006"
                              z3="0.017455"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.087781"
                              y3="-1.638741"
                              z3="-0.576314"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.567052"
                              y3="-3.758921"
                              z3="0.206641"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.771858"
                              y3="-4.10127"
                              z3="1.080538"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950717"
                              y3="-4.378903"
                              z3="-0.418793"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.871325"
                              y3="-0.797881"
                              z3="3.009452"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.866232"
                              y3="-0.866689"
                              z3="4.155795"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.855708"
                              y3="-0.950447"
                              z3="5.614112"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.740961"
                              y3="-0.459324"
                              z3="6.017501"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.853898"
                              y3="-1.995324"
                              z3="5.923769"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.035898"
                              y3="-0.459662"
                              z3="6.003823"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.565012"
                              y3="-0.775036"
                              z3="0.233011"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.269765"
                              y3="-0.141891"
                              z3="0.402792"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.260579"
                              y3="-0.946668"
                              z3="-0.478051"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.985599"
                              y3="-1.435905"
                              z3="-0.332598"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.92784"
                              y3="-0.524953"
                              z3="-0.203235"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.156977"
                              y3="0.860177"
                              z3="-0.216225"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.480137"
                              y3="1.329174"
                              z3="-0.37001"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.513255"
                              y3="0.439561"
                              z3="-0.499265"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.785694"
                              y3="-2.500042"
                              z3="-0.31262"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.038145"
                              y3="1.723837"
                              z3="-0.067446"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.66095"
                              y3="2.397543"
                              z3="-0.383284"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.528295"
                              y3="0.796556"
                              z3="-0.61776"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.221647"
                              y3="1.230857"
                              z3="0.087017"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.398418"
                              y3="-0.168693"
                              z3="0.095883"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.20008"
                              y3="2.795927"
                              z3="-0.076272"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.08161"
                              y3="1.876629"
                              z3="0.205874"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.368129"
                              y3="-0.977534"
                              z3="-0.060322"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.533216"
                              y3="-1.992038"
                              z3="0.017065"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.087362"
                              y3="-1.639191"
                              z3="-0.57901"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.565224"
                              y3="-3.759324"
                              z3="0.206139"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.771195"
                              y3="-4.101913"
                              z3="1.079718"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.946058"
                              y3="-4.380479"
                              z3="-0.419882"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.870887"
                              y3="-0.798443"
                              z3="3.009637"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.866605"
                              y3="-0.866348"
                              z3="4.15604"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.857333"
                              y3="-0.949339"
                              z3="5.614367"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.742795"
                              y3="-0.457759"
                              z3="6.016822"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.85586"
                              y3="-1.994021"
                              z3="5.924625"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.034035"
                              y3="-0.458441"
                              z3="6.004468"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.565152"
                              y3="-0.774526"
                              z3="0.233904"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.269669"
                              y3="-0.141399"
                              z3="0.404699"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.26045"
                              y3="-0.946606"
                              z3="-0.477302"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.985458"
                              y3="-1.435879"
                              z3="-0.332125"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.927684"
                              y3="-0.52495"
                              z3="-0.203209"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.156802"
                              y3="0.860209"
                              z3="-0.216337"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.479969"
                              y3="1.329238"
                              z3="-0.369851"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.513111"
                              y3="0.439633"
                              z3="-0.498678"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.785568"
                              y3="-2.50001"
                              z3="-0.311965"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.037963"
                              y3="1.723919"
                              z3="-0.067754"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.660765"
                              y3="2.397606"
                              z3="-0.383238"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.528166"
                              y3="0.796639"
                              z3="-0.616941"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.221834"
                              y3="1.23098"
                              z3="0.086594"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.398546"
                              y3="-0.168513"
                              z3="0.095501"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.199916"
                              y3="2.796008"
                              z3="-0.076587"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.081796"
                              y3="1.876794"
                              z3="0.205359"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.368221"
                              y3="-0.977482"
                              z3="-0.060525"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.533281"
                              y3="-1.992004"
                              z3="0.017206"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.08727"
                              y3="-1.639095"
                              z3="-0.577876"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.565517"
                              y3="-3.759418"
                              z3="0.206973"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.772985"
                              y3="-4.101859"
                              z3="1.080235"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.945615"
                              y3="-4.380602"
                              z3="-0.419495"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.870448"
                              y3="-0.798225"
                              z3="3.009095"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.865849"
                              y3="-0.866475"
                              z3="4.155468"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.856563"
                              y3="-0.949704"
                              z3="5.613764"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.742076"
                              y3="-0.45829"
                              z3="6.016317"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.854907"
                              y3="-1.994456"
                              z3="5.923819"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.034759"
                              y3="-0.458784"
                              z3="6.003971"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.565315"
                              y3="-0.774299"
                              z3="0.233486"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.269777"
                              y3="-0.14113"
                              z3="0.40437"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.260616"
                              y3="-0.94647"
                              z3="-0.477147"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.985652"
                              y3="-1.435801"
                              z3="-0.331928"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.927816"
                              y3="-0.524902"
                              z3="-0.203221"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.156848"
                              y3="0.860284"
                              z3="-0.216578"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.479988"
                              y3="1.329369"
                              z3="-0.370106"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.51319"
                              y3="0.439792"
                              z3="-0.498749"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.785839"
                              y3="-2.49995"
                              z3="-0.311538"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.037965"
                              y3="1.723988"
                              z3="-0.068001"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.660717"
                              y3="2.397755"
                              z3="-0.383639"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.528227"
                              y3="0.79684"
                              z3="-0.617017"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.221801"
                              y3="1.231025"
                              z3="0.086459"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.398405"
                              y3="-0.168475"
                              z3="0.095441"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.19982"
                              y3="2.79611"
                              z3="-0.076875"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.081809"
                              y3="1.876807"
                              z3="0.20526"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.368071"
                              y3="-0.97745"
                              z3="-0.060457"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.533153"
                              y3="-1.991961"
                              z3="0.017593"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.087487"
                              y3="-1.638931"
                              z3="-0.577562"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.565793"
                              y3="-3.759398"
                              z3="0.208123"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.775088"
                              y3="-4.101562"
                              z3="1.081088"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.944975"
                              y3="-4.380582"
                              z3="-0.418926"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.871284"
                              y3="-0.79775"
                              z3="3.008748"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.866222"
                              y3="-0.866467"
                              z3="4.155094"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.856372"
                              y3="-0.950234"
                              z3="5.613362"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.741733"
                              y3="-0.458944"
                              z3="6.016392"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.854645"
                              y3="-1.995106"
                              z3="5.923052"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.035095"
                              y3="-0.459469"
                              z3="6.003436"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.565199"
                              y3="-0.774238"
                              z3="0.233427"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.26956"
                              y3="-0.141037"
                              z3="0.404544"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.260264"
                              y3="-0.946655"
                              z3="-0.47633"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.985234"
                              y3="-1.43597"
                              z3="-0.331672"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.92739"
                              y3="-0.525043"
                              z3="-0.203062"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.156431"
                              y3="0.860118"
                              z3="-0.215961"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.479648"
                              y3="1.329196"
                              z3="-0.368927"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.512877"
                              y3="0.439613"
                              z3="-0.497472"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.785372"
                              y3="-2.500115"
                              z3="-0.311633"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.037547"
                              y3="1.723822"
                              z3="-0.067603"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.660405"
                              y3="2.397582"
                              z3="-0.382116"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.527968"
                              y3="0.796655"
                              z3="-0.615315"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.222284"
                              y3="1.230869"
                              z3="0.086339"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.398889"
                              y3="-0.168661"
                              z3="0.095021"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.199425"
                              y3="2.795936"
                              z3="-0.076242"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.082306"
                              y3="1.876663"
                              z3="0.204972"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.368574"
                              y3="-0.97761"
                              z3="-0.060881"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.533677"
                              y3="-1.992134"
                              z3="0.01682"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.087158"
                              y3="-1.639122"
                              z3="-0.576655"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.566143"
                              y3="-3.759797"
                              z3="0.20665"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.775586"
                              y3="-4.102389"
                              z3="1.079426"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.944951"
                              y3="-4.380798"
                              z3="-0.420812"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.868086"
                              y3="-0.798622"
                              z3="3.008533"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.864037"
                              y3="-0.866355"
                              z3="4.154939"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.855296"
                              y3="-0.949082"
                              z3="5.613256"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.741092"
                              y3="-0.457728"
                              z3="6.015252"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.853542"
                              y3="-1.993704"
                              z3="5.923733"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.035728"
                              y3="-0.457782"
                              z3="6.003626"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.565723"
                              y3="-0.774439"
                              z3="0.232767"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.270112"
                              y3="-0.141205"
                              z3="0.403624"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.257052"
                              y3="-0.948401"
                              z3="-0.468426"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.981484"
                              y3="-1.437666"
                              z3="-0.328822"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.92351"
                              y3="-0.526762"
                              z3="-0.201251"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.15296"
                              y3="0.85845"
                              z3="-0.210368"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.476779"
                              y3="1.327474"
                              z3="-0.358357"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.510127"
                              y3="0.43788"
                              z3="-0.485687"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781245"
                              y3="-2.501811"
                              z3="-0.311868"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.033874"
                              y3="1.722198"
                              z3="-0.063582"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.657861"
                              y3="2.395872"
                              z3="-0.368696"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525658"
                              y3="0.794896"
                              z3="-0.599657"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.22656"
                              y3="1.229285"
                              z3="0.085985"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.403345"
                              y3="-0.170215"
                              z3="0.091674"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.196042"
                              y3="2.794331"
                              z3="-0.069706"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.086723"
                              y3="1.875117"
                              z3="0.203748"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.37311"
                              y3="-0.979262"
                              z3="-0.064069"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.538339"
                              y3="-1.993885"
                              z3="0.01025"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.08404"
                              y3="-1.640913"
                              z3="-0.56776"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.569389"
                              y3="-3.762341"
                              z3="0.194362"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.775622"
                              y3="-4.108492"
                              z3="1.066587"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.947129"
                              y3="-4.382613"
                              z3="-0.434331"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845215"
                              y3="-0.80342"
                              z3="3.004496"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.846573"
                              y3="-0.864299"
                              z3="4.151292"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.84488"
                              y3="-0.939359"
                              z3="5.610097"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.734062"
                              y3="-0.448686"
                              z3="6.00536"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.841388"
                              y3="-1.982381"
                              z3="5.925787"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.042759"
                              y3="-0.443435"
                              z3="6.002281"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.570438"
                              y3="-0.775991"
                              z3="0.227073"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.275465"
                              y3="-0.142331"
                              z3="0.393865"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.254084"
                              y3="-0.950142"
                              z3="-0.461219"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.977974"
                              y3="-1.439542"
                              z3="-0.3274"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.919751"
                              y3="-0.528793"
                              z3="-0.200048"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.149411"
                              y3="0.856326"
                              z3="-0.203676"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.473841"
                              y3="1.325533"
                              z3="-0.345802"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.507467"
                              y3="0.436144"
                              z3="-0.472894"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.777449"
                              y3="-2.503683"
                              z3="-0.314666"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.030089"
                              y3="1.719829"
                              z3="-0.057599"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.655135"
                              y3="2.393928"
                              z3="-0.351894"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.523448"
                              y3="0.793305"
                              z3="-0.582382"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.230881"
                              y3="1.22669"
                              z3="0.086766"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.407719"
                              y3="-0.172771"
                              z3="0.087847"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.192362"
                              y3="2.791951"
                              z3="-0.059831"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.091217"
                              y3="1.872361"
                              z3="0.20431"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.3773"
                              y3="-0.981514"
                              z3="-0.068481"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.542826"
                              y3="-1.996336"
                              z3="0.002347"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.081289"
                              y3="-1.642521"
                              z3="-0.560271"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.573541"
                              y3="-3.765642"
                              z3="0.181281"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.77762"
                              y3="-4.115978"
                              z3="1.052262"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948893"
                              y3="-4.385279"
                              z3="-0.449619"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.82431"
                              y3="-0.806295"
                              z3="3.00031"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.830298"
                              y3="-0.860364"
                              z3="4.147428"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.833545"
                              y3="-0.927504"
                              z3="5.606559"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.725546"
                              y3="-0.437254"
                              z3="5.995919"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.828203"
                              y3="-1.968729"
                              z3="5.928094"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.051235"
                              y3="-0.426814"
                              z3="5.999075"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.575265"
                              y3="-0.778616"
                              z3="0.220229"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.281219"
                              y3="-0.145048"
                              z3="0.383631"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.254273"
                              y3="-0.94977"
                              z3="-0.461222"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.978194"
                              y3="-1.43924"
                              z3="-0.327142"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.91993"
                              y3="-0.528547"
                              z3="-0.200007"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.149662"
                              y3="0.856592"
                              z3="-0.204091"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.474029"
                              y3="1.325871"
                              z3="-0.346479"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.507636"
                              y3="0.436515"
                              z3="-0.473345"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.777726"
                              y3="-2.503379"
                              z3="-0.314068"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.030357"
                              y3="1.720009"
                              z3="-0.058173"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.655293"
                              y3="2.394248"
                              z3="-0.352913"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.523599"
                              y3="0.79369"
                              z3="-0.583002"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.230534"
                              y3="1.226763"
                              z3="0.086414"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.407402"
                              y3="-0.17266"
                              z3="0.088013"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.192768"
                              y3="2.792086"
                              z3="-0.060759"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.090906"
                              y3="1.872348"
                              z3="0.203778"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.376956"
                              y3="-0.981308"
                              z3="-0.068126"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.542499"
                              y3="-1.996171"
                              z3="0.003255"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.08149"
                              y3="-1.642092"
                              z3="-0.560091"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.573792"
                              y3="-3.765436"
                              z3="0.182867"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.777973"
                              y3="-4.115775"
                              z3="1.053934"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950662"
                              y3="-4.384317"
                              z3="-0.447703"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.825629"
                              y3="-0.80592"
                              z3="2.99993"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.831111"
                              y3="-0.860922"
                              z3="4.147006"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.833789"
                              y3="-0.928626"
                              z3="5.606117"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.725617"
                              y3="-0.438483"
                              z3="5.996062"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.828353"
                              y3="-1.970008"
                              z3="5.927201"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.051211"
                              y3="-0.428165"
                              z3="5.99852"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.57495"
                              y3="-0.778816"
                              z3="0.220429"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.280844"
                              y3="-0.145243"
                              z3="0.38387"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.253647"
                              y3="-0.950226"
                              z3="-0.461009"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.977476"
                              y3="-1.439719"
                              z3="-0.327846"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.919275"
                              y3="-0.529065"
                              z3="-0.200085"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.149189"
                              y3="0.856025"
                              z3="-0.202586"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.473644"
                              y3="1.325336"
                              z3="-0.344087"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.507177"
                              y3="0.43603"
                              z3="-0.471587"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.776891"
                              y3="-2.503832"
                              z3="-0.315929"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.029912"
                              y3="1.719343"
                              z3="-0.055985"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.65503"
                              y3="2.393685"
                              z3="-0.349321"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.523213"
                              y3="0.793214"
                              z3="-0.580547"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.231103"
                              y3="1.22604"
                              z3="0.08772"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.408116"
                              y3="-0.173351"
                              z3="0.087822"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.192416"
                              y3="2.791406"
                              z3="-0.057183"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.091458"
                              y3="1.871546"
                              z3="0.205664"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.377697"
                              y3="-0.981834"
                              z3="-0.069015"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.543283"
                              y3="-1.996736"
                              z3="0.001391"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.080816"
                              y3="-1.642507"
                              z3="-0.560322"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.573906"
                              y3="-3.76625"
                              z3="0.179658"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.776931"
                              y3="-4.117665"
                              z3="1.050508"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950188"
                              y3="-4.385171"
                              z3="-0.451253"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.821384"
                              y3="-0.806843"
                              z3="2.999232"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.828329"
                              y3="-0.86002"
                              z3="4.146382"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.832727"
                              y3="-0.925345"
                              z3="5.605611"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.725302"
                              y3="-0.435069"
                              z3="5.99368"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.827132"
                              y3="-1.966218"
                              z3="5.928365"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.051533"
                              y3="-0.423781"
                              z3="5.998293"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.575721"
                              y3="-0.779594"
                              z3="0.219761"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.281789"
                              y3="-0.146154"
                              z3="0.382945"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.256012"
                              y3="-0.94874"
                              z3="-0.464012"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.980174"
                              y3="-1.438081"
                              z3="-0.326967"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.922042"
                              y3="-0.527195"
                              z3="-0.200712"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.151608"
                              y3="0.857926"
                              z3="-0.208419"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.475675"
                              y3="1.327049"
                              z3="-0.35379"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.509195"
                              y3="0.43752"
                              z3="-0.479917"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.779871"
                              y3="-2.502186"
                              z3="-0.310983"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.032378"
                              y3="1.721563"
                              z3="-0.062605"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.656815"
                              y3="2.395406"
                              z3="-0.363053"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.524951"
                              y3="0.794556"
                              z3="-0.591841"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.228234"
                              y3="1.228508"
                              z3="0.084677"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.405001"
                              y3="-0.170993"
                              z3="0.088961"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.194501"
                              y3="2.793702"
                              z3="-0.067367"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.088563"
                              y3="1.874236"
                              z3="0.201849"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.374575"
                              y3="-0.979803"
                              z3="-0.065913"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.540119"
                              y3="-1.994441"
                              z3="0.008039"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.083155"
                              y3="-1.641161"
                              z3="-0.56227"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.571817"
                              y3="-3.76291"
                              z3="0.191949"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.778653"
                              y3="-4.11021"
                              z3="1.063485"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948301"
                              y3="-4.382959"
                              z3="-0.437881"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.84309"
                              y3="-0.802397"
                              z3="3.002377"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.842653"
                              y3="-0.862876"
                              z3="4.149185"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.838372"
                              y3="-0.936826"
                              z3="5.60799"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.727182"
                              y3="-0.446167"
                              z3="6.004229"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.83401"
                              y3="-1.979626"
                              z3="5.92462"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.049739"
                              y3="-0.440158"
                              z3="5.998314"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.572436"
                              y3="-0.777004"
                              z3="0.222571"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.277961"
                              y3="-0.143492"
                              z3="0.387761"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.257137"
                              y3="-0.947966"
                              z3="-0.464694"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.981465"
                              y3="-1.43737"
                              z3="-0.326329"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.923182"
                              y3="-0.526535"
                              z3="-0.200575"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.15246"
                              y3="0.858634"
                              z3="-0.210152"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.476371"
                              y3="1.327825"
                              z3="-0.35671"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.510014"
                              y3="0.438336"
                              z3="-0.482346"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781373"
                              y3="-2.501528"
                              z3="-0.309017"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.033123"
                              y3="1.722226"
                              z3="-0.065284"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.657295"
                              y3="2.39622"
                              z3="-0.367347"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525637"
                              y3="0.795446"
                              z3="-0.595256"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.227358"
                              y3="1.229132"
                              z3="0.08299"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.404033"
                              y3="-0.170361"
                              z3="0.089366"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.195144"
                              y3="2.794331"
                              z3="-0.071877"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.087751"
                              y3="1.874844"
                              z3="0.199227"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.373363"
                              y3="-0.979236"
                              z3="-0.064604"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.538695"
                              y3="-1.993921"
                              z3="0.010563"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.084372"
                              y3="-1.640368"
                              z3="-0.562708"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.571756"
                              y3="-3.762135"
                              z3="0.195961"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.780987"
                              y3="-4.108021"
                              z3="1.067553"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.949114"
                              y3="-4.381706"
                              z3="-0.433653"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.85105"
                              y3="-0.800701"
                              z3="3.003467"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.847473"
                              y3="-0.863758"
                              z3="4.15013"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.839786"
                              y3="-0.94083"
                              z3="5.608779"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.727119"
                              y3="-0.450086"
                              z3="6.008164"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.835694"
                              y3="-1.984285"
                              z3="5.923188"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.049741"
                              y3="-0.445913"
                              z3="5.998051"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.571287"
                              y3="-0.776188"
                              z3="0.223583"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.276697"
                              y3="-0.142842"
                              z3="0.389806"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.25645"
                              y3="-0.948443"
                              z3="-0.464114"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.980685"
                              y3="-1.437867"
                              z3="-0.326688"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.922416"
                              y3="-0.527083"
                              z3="-0.200454"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.151826"
                              y3="0.858092"
                              z3="-0.208604"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.475849"
                              y3="1.327288"
                              z3="-0.354262"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50946"
                              y3="0.43784"
                              z3="-0.480374"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.780506"
                              y3="-2.502015"
                              z3="-0.310433"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.032504"
                              y3="1.721626"
                              z3="-0.063268"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.656877"
                              y3="2.395671"
                              z3="-0.363822"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525162"
                              y3="0.794963"
                              z3="-0.592584"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.228069"
                              y3="1.228505"
                              z3="0.084153"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.404776"
                              y3="-0.170944"
                              z3="0.089206"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.194645"
                              y3="2.793721"
                              z3="-0.068728"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.088447"
                              y3="1.874172"
                              z3="0.200829"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.374198"
                              y3="-0.97973"
                              z3="-0.065407"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.539601"
                              y3="-1.994437"
                              z3="0.00873"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.083664"
                              y3="-1.64082"
                              z3="-0.56245"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.572034"
                              y3="-3.762918"
                              z3="0.192789"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.780343"
                              y3="-4.109811"
                              z3="1.064179"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948763"
                              y3="-4.38257"
                              z3="-0.437194"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845368"
                              y3="-0.801714"
                              z3="3.002518"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.844042"
                              y3="-0.862904"
                              z3="4.1493"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.838529"
                              y3="-0.93771"
                              z3="5.608074"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.726819"
                              y3="-0.447038"
                              z3="6.005388"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.834164"
                              y3="-1.980665"
                              z3="5.924114"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.050037"
                              y3="-0.441518"
                              z3="5.99789"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.572154"
                              y3="-0.776949"
                              z3="0.222974"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.277623"
                              y3="-0.143496"
                              z3="0.388516"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.25712"
                              y3="-0.947895"
                              z3="-0.463625"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.981394"
                              y3="-1.43722"
                              z3="-0.325428"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.923096"
                              y3="-0.526314"
                              z3="-0.200399"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.152425"
                              y3="0.858811"
                              z3="-0.210437"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.476375"
                              y3="1.327938"
                              z3="-0.356838"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.510038"
                              y3="0.438381"
                              z3="-0.481826"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781285"
                              y3="-2.50135"
                              z3="-0.307707"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.033046"
                              y3="1.722442"
                              z3="-0.066007"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.657313"
                              y3="2.396314"
                              z3="-0.367868"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525704"
                              y3="0.795413"
                              z3="-0.594619"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.227506"
                              y3="1.229397"
                              z3="0.082071"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.404229"
                              y3="-0.170133"
                              z3="0.088679"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.195064"
                              y3="2.794552"
                              z3="-0.072767"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.087944"
                              y3="1.875146"
                              z3="0.197979"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.373507"
                              y3="-0.978973"
                              z3="-0.064673"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.538982"
                              y3="-1.993523"
                              z3="0.011306"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.084365"
                              y3="-1.640345"
                              z3="-0.561069"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.571925"
                              y3="-3.761566"
                              z3="0.197383"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.782223"
                              y3="-4.106717"
                              z3="1.068948"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948467"
                              y3="-4.381673"
                              z3="-0.43233"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.854238"
                              y3="-0.800521"
                              z3="3.003003"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.848838"
                              y3="-0.864218"
                              z3="4.149619"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.838518"
                              y3="-0.942001"
                              z3="5.60818"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.724908"
                              y3="-0.451047"
                              z3="6.009407"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.834292"
                              y3="-1.98557"
                              z3="5.922169"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.051909"
                              y3="-0.447583"
                              z3="5.995991"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.571532"
                              y3="-0.77598"
                              z3="0.222521"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.276874"
                              y3="-0.142519"
                              z3="0.388614"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.257322"
                              y3="-0.947629"
                              z3="-0.462101"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.981578"
                              y3="-1.436896"
                              z3="-0.32384"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.923184"
                              y3="-0.525941"
                              z3="-0.199953"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.152435"
                              y3="0.859189"
                              z3="-0.211147"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.476407"
                              y3="1.328247"
                              z3="-0.357569"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.510161"
                              y3="0.438639"
                              z3="-0.481464"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781524"
                              y3="-2.501024"
                              z3="-0.305253"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.032959"
                              y3="1.722884"
                              z3="-0.067905"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.657293"
                              y3="2.396622"
                              z3="-0.369506"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525839"
                              y3="0.795629"
                              z3="-0.594291"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.227617"
                              y3="1.229917"
                              z3="0.080131"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.404306"
                              y3="-0.169616"
                              z3="0.087947"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.194912"
                              y3="2.794994"
                              z3="-0.07558"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.088124"
                              y3="1.875719"
                              z3="0.195043"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.373473"
                              y3="-0.978536"
                              z3="-0.06422"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.538851"
                              y3="-1.993057"
                              z3="0.012606"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.084637"
                              y3="-1.640123"
                              z3="-0.558704"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.572444"
                              y3="-3.760906"
                              z3="0.199222"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.784154"
                              y3="-4.105382"
                              z3="1.070725"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948901"
                              y3="-4.380909"
                              z3="-0.430556"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.858069"
                              y3="-0.800165"
                              z3="3.002914"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.850234"
                              y3="-0.864994"
                              z3="4.149454"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.837142"
                              y3="-0.94418"
                              z3="5.607938"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.722579"
                              y3="-0.453286"
                              z3="6.011317"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.83273"
                              y3="-1.988065"
                              z3="5.920873"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.054212"
                              y3="-0.450509"
                              z3="5.994565"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.571624"
                              y3="-0.775377"
                              z3="0.221832"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.277067"
                              y3="-0.142004"
                              z3="0.387799"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.25755"
                              y3="-0.947423"
                              z3="-0.460991"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.981797"
                              y3="-1.436592"
                              z3="-0.322435"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.923328"
                              y3="-0.525583"
                              z3="-0.19956"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.152531"
                              y3="0.85955"
                              z3="-0.212025"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.476528"
                              y3="1.328489"
                              z3="-0.358733"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.51034"
                              y3="0.438817"
                              z3="-0.48165"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781783"
                              y3="-2.500712"
                              z3="-0.302849"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.032969"
                              y3="1.723329"
                              z3="-0.069714"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.657389"
                              y3="2.396856"
                              z3="-0.371653"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.526023"
                              y3="0.795744"
                              z3="-0.594684"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.22764"
                              y3="1.230483"
                              z3="0.078636"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.404293"
                              y3="-0.169008"
                              z3="0.087632"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.194921"
                              y3="2.795422"
                              z3="-0.078398"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.088209"
                              y3="1.876343"
                              z3="0.192816"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.373365"
                              y3="-0.978021"
                              z3="-0.063614"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.538717"
                              y3="-1.992502"
                              z3="0.013761"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.084905"
                              y3="-1.639982"
                              z3="-0.556816"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.572495"
                              y3="-3.760253"
                              z3="0.201035"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.786372"
                              y3="-4.104055"
                              z3="1.072267"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.947687"
                              y3="-4.380592"
                              z3="-0.429194"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.86232"
                              y3="-0.799679"
                              z3="3.003129"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.85237"
                              y3="-0.865621"
                              z3="4.149603"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.836323"
                              y3="-0.946331"
                              z3="5.607982"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.720633"
                              y3="-0.455349"
                              z3="6.013693"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.831943"
                              y3="-1.990544"
                              z3="5.919824"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.056124"
                              y3="-0.453603"
                              z3="5.993288"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.571666"
                              y3="-0.774721"
                              z3="0.221557"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.277004"
                              y3="-0.141216"
                              z3="0.38737"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.256534"
                              y3="-0.948018"
                              z3="-0.459913"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.980648"
                              y3="-1.437309"
                              z3="-0.323104"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.922208"
                              y3="-0.526374"
                              z3="-0.199542"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.151544"
                              y3="0.85874"
                              z3="-0.209643"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.475668"
                              y3="1.327833"
                              z3="-0.354614"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.509473"
                              y3="0.438254"
                              z3="-0.478154"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.780503"
                              y3="-2.501432"
                              z3="-0.305397"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.032014"
                              y3="1.722392"
                              z3="-0.066753"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.656623"
                              y3="2.396204"
                              z3="-0.365708"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525269"
                              y3="0.795261"
                              z3="-0.589843"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.228705"
                              y3="1.229383"
                              z3="0.080047"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.405407"
                              y3="-0.170142"
                              z3="0.086966"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.194036"
                              y3="2.794493"
                              z3="-0.073641"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.089272"
                              y3="1.87515"
                              z3="0.194787"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.374551"
                              y3="-0.979009"
                              z3="-0.065195"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.539996"
                              y3="-1.993545"
                              z3="0.011173"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.083894"
                              y3="-1.640487"
                              z3="-0.556221"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.57357"
                              y3="-3.761575"
                              z3="0.196226"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.78449"
                              y3="-4.107014"
                              z3="1.067548"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950223"
                              y3="-4.381063"
                              z3="-0.433933"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.85286"
                              y3="-0.801387"
                              z3="3.001533"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.845987"
                              y3="-0.864495"
                              z3="4.148174"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.834115"
                              y3="-0.941581"
                              z3="5.606776"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.720459"
                              y3="-0.451155"
                              z3="6.008684"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.828761"
                              y3="-1.984995"
                              z3="5.921197"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.056309"
                              y3="-0.44634"
                              z3="5.99348"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.572805"
                              y3="-0.775997"
                              z3="0.220105"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.278375"
                              y3="-0.142548"
                              z3="0.385241"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.255343"
                              y3="-0.948726"
                              z3="-0.457455"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.979274"
                              y3="-1.438067"
                              z3="-0.32262"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.92077"
                              y3="-0.527209"
                              z3="-0.198943"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.150263"
                              y3="0.857921"
                              z3="-0.207004"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.474596"
                              y3="1.32706"
                              z3="-0.349984"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.508441"
                              y3="0.437544"
                              z3="-0.473608"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.779011"
                              y3="-2.502193"
                              z3="-0.30653"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.030675"
                              y3="1.721504"
                              z3="-0.064276"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.655664"
                              y3="2.395429"
                              z3="-0.359509"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.524392"
                              y3="0.794591"
                              z3="-0.583777"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.230239"
                              y3="1.228439"
                              z3="0.080661"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.406999"
                              y3="-0.171027"
                              z3="0.085972"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.192834"
                              y3="2.793596"
                              z3="-0.069695"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.090844"
                              y3="1.874154"
                              z3="0.195351"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.376164"
                              y3="-0.979835"
                              z3="-0.066507"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.541638"
                              y3="-1.994447"
                              z3="0.008627"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.082741"
                              y3="-1.641155"
                              z3="-0.553816"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.574871"
                              y3="-3.762865"
                              z3="0.191017"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.784117"
                              y3="-4.110188"
                              z3="1.061991"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951699"
                              y3="-4.381639"
                              z3="-0.439739"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843746"
                              y3="-0.803261"
                              z3="2.999529"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.839348"
                              y3="-0.863365"
                              z3="4.146348"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.830383"
                              y3="-0.936865"
                              z3="5.605163"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.718505"
                              y3="-0.447206"
                              z3="6.004071"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.823648"
                              y3="-1.979517"
                              z3="5.922083"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.058284"
                              y3="-0.43898"
                              z3="5.992519"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.574537"
                              y3="-0.776949"
                              z3="0.218265"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.280402"
                              y3="-0.143502"
                              z3="0.382141"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.255458"
                              y3="-0.948711"
                              z3="-0.457776"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.9794"
                              y3="-1.438003"
                              z3="-0.322635"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.920916"
                              y3="-0.527114"
                              z3="-0.198986"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.150413"
                              y3="0.858003"
                              z3="-0.207371"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.474741"
                              y3="1.327083"
                              z3="-0.350682"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.508565"
                              y3="0.437542"
                              z3="-0.474278"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.77913"
                              y3="-2.502121"
                              z3="-0.306253"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.03084"
                              y3="1.721612"
                              z3="-0.064592"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.655825"
                              y3="2.395443"
                              z3="-0.36046"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.524504"
                              y3="0.794561"
                              z3="-0.58468"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.230067"
                              y3="1.228594"
                              z3="0.080719"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.406818"
                              y3="-0.17086"
                              z3="0.086284"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.193004"
                              y3="2.793697"
                              z3="-0.070254"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.090657"
                              y3="1.87433"
                              z3="0.195458"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.375987"
                              y3="-0.979672"
                              z3="-0.066222"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.541464"
                              y3="-1.994294"
                              z3="0.008783"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.082837"
                              y3="-1.641166"
                              z3="-0.554094"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.574458"
                              y3="-3.762822"
                              z3="0.191144"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.784382"
                              y3="-4.110246"
                              z3="1.061916"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950556"
                              y3="-4.381677"
                              z3="-0.439967"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844961"
                              y3="-0.803281"
                              z3="3.000024"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.840396"
                              y3="-0.863519"
                              z3="4.146841"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.830938"
                              y3="-0.937183"
                              z3="5.605649"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.718781"
                              y3="-0.447292"
                              z3="6.004902"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.824483"
                              y3="-1.979884"
                              z3="5.922464"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.058043"
                              y3="-0.439632"
                              z3="5.992755"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.57438"
                              y3="-0.776797"
                              z3="0.218768"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.280195"
                              y3="-0.143349"
                              z3="0.38282"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.253941"
                              y3="-0.949416"
                              z3="-0.453214"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.977618"
                              y3="-1.438753"
                              z3="-0.320878"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.918992"
                              y3="-0.527918"
                              z3="-0.198022"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.148638"
                              y3="0.857201"
                              z3="-0.20444"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.473258"
                              y3="1.326329"
                              z3="-0.344913"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.507208"
                              y3="0.436841"
                              z3="-0.467689"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.777224"
                              y3="-2.502869"
                              z3="-0.306104"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.028944"
                              y3="1.720778"
                              z3="-0.062637"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.654447"
                              y3="2.394684"
                              z3="-0.353178"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.52337"
                              y3="0.793887"
                              z3="-0.575903"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.232232"
                              y3="1.227716"
                              z3="0.080153"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.408991"
                              y3="-0.171677"
                              z3="0.084191"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.191243"
                              y3="2.792847"
                              z3="-0.0669"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.092932"
                              y3="1.873419"
                              z3="0.194302"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.378104"
                              y3="-0.98048"
                              z3="-0.06798"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.54369"
                              y3="-1.995131"
                              z3="0.006285"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.081426"
                              y3="-1.641831"
                              z3="-0.548872"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.576698"
                              y3="-3.763866"
                              z3="0.186807"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.78513"
                              y3="-4.112545"
                              z3="1.05747"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.953692"
                              y3="-4.38194"
                              z3="-0.444558"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.835178"
                              y3="-0.804465"
                              z3="2.996653"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.832197"
                              y3="-0.862408"
                              z3="4.143602"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.824708"
                              y3="-0.933087"
                              z3="5.602561"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.714348"
                              y3="-0.444612"
                              z3="5.999533"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.816103"
                              y3="-1.975129"
                              z3="5.921489"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.06246"
                              y3="-0.432548"
                              z3="5.989972"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.576738"
                              y3="-0.777685"
                              z3="0.215225"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.282879"
                              y3="-0.144095"
                              z3="0.377325"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.253186"
                              y3="-0.949785"
                              z3="-0.451034"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.97673"
                              y3="-1.43911"
                              z3="-0.319989"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.91806"
                              y3="-0.528268"
                              z3="-0.197518"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.147802"
                              y3="0.856866"
                              z3="-0.203077"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.47257"
                              y3="1.325979"
                              z3="-0.34222"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.506558"
                              y3="0.436477"
                              z3="-0.464585"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.776255"
                              y3="-2.503225"
                              z3="-0.305908"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.028056"
                              y3="1.720449"
                              z3="-0.06184"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.653835"
                              y3="2.394335"
                              z3="-0.349807"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.522832"
                              y3="0.793512"
                              z3="-0.571775"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.233245"
                              y3="1.227389"
                              z3="0.079728"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.410058"
                              y3="-0.171992"
                              z3="0.083203"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.190423"
                              y3="2.79252"
                              z3="-0.065525"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.093983"
                              y3="1.873101"
                              z3="0.193473"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.379157"
                              y3="-0.980803"
                              z3="-0.068694"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.544818"
                              y3="-1.995469"
                              z3="0.005134"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.080706"
                              y3="-1.642211"
                              z3="-0.546372"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.577658"
                              y3="-3.764366"
                              z3="0.184853"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.78565"
                              y3="-4.113701"
                              z3="1.055343"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.954599"
                              y3="-4.382195"
                              z3="-0.446802"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.830751"
                              y3="-0.804927"
                              z3="2.995133"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.828439"
                              y3="-0.861876"
                              z3="4.142131"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.821738"
                              y3="-0.931261"
                              z3="5.601162"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.712161"
                              y3="-0.443448"
                              z3="5.997209"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.812109"
                              y3="-1.973025"
                              z3="5.920993"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.064647"
                              y3="-0.429377"
                              z3="5.988647"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.577913"
                              y3="-0.777995"
                              z3="0.213653"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.284231"
                              y3="-0.14435"
                              z3="0.374762"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.252675"
                              y3="-0.950019"
                              z3="-0.44947"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.976117"
                              y3="-1.439296"
                              z3="-0.31925"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.917431"
                              y3="-0.528418"
                              z3="-0.197177"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.147259"
                              y3="0.856688"
                              z3="-0.202311"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.472134"
                              y3="1.325757"
                              z3="-0.340629"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.506139"
                              y3="0.436227"
                              z3="-0.4626"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.775568"
                              y3="-2.503395"
                              z3="-0.305513"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.027482"
                              y3="1.720292"
                              z3="-0.061491"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.653462"
                              y3="2.394097"
                              z3="-0.34791"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.522498"
                              y3="0.79322"
                              z3="-0.569159"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.233929"
                              y3="1.227256"
                              z3="0.079342"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.410781"
                              y3="-0.172119"
                              z3="0.082457"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.189893"
                              y3="2.792354"
                              z3="-0.064869"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.094702"
                              y3="1.87298"
                              z3="0.192823"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.379856"
                              y3="-0.980934"
                              z3="-0.069199"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.545566"
                              y3="-1.99561"
                              z3="0.004376"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.08021"
                              y3="-1.642466"
                              z3="-0.544483"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.578269"
                              y3="-3.764635"
                              z3="0.183686"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.785806"
                              y3="-4.11436"
                              z3="1.054138"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.9552"
                              y3="-4.382367"
                              z3="-0.448057"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.828072"
                              y3="-0.805122"
                              z3="2.994248"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.826081"
                              y3="-0.861588"
                              z3="4.141272"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.819739"
                              y3="-0.930308"
                              z3="5.600336"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.710606"
                              y3="-0.442919"
                              z3="5.9959"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.809492"
                              y3="-1.971919"
                              z3="5.920653"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.066196"
                              y3="-0.427641"
                              z3="5.987845"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.578699"
                              y3="-0.778107"
                              z3="0.212427"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.285113"
                              y3="-0.144404"
                              z3="0.372891"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.251777"
                              y3="-0.950409"
                              z3="-0.446468"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.975043"
                              y3="-1.439622"
                              z3="-0.317816"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.916307"
                              y3="-0.528692"
                              z3="-0.196554"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.146249"
                              y3="0.856413"
                              z3="-0.200971"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.471316"
                              y3="1.325417"
                              z3="-0.337679"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.505373"
                              y3="0.435836"
                              z3="-0.458818"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.77438"
                              y3="-2.503713"
                              z3="-0.304673"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.026417"
                              y3="1.720069"
                              z3="-0.061155"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.65274"
                              y3="2.393755"
                              z3="-0.344399"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.521874"
                              y3="0.792781"
                              z3="-0.564137"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.235175"
                              y3="1.227096"
                              z3="0.078222"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.412118"
                              y3="-0.172264"
                              z3="0.080959"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.188929"
                              y3="2.792121"
                              z3="-0.064096"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.095996"
                              y3="1.872874"
                              z3="0.190977"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.381152"
                              y3="-0.981124"
                              z3="-0.07007"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.546976"
                              y3="-1.995788"
                              z3="0.003239"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.079354"
                              y3="-1.6429"
                              z3="-0.540831"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.579475"
                              y3="-3.764978"
                              z3="0.182099"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.786595"
                              y3="-4.115145"
                              z3="1.052456"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.95618"
                              y3="-4.382719"
                              z3="-0.449787"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.823776"
                              y3="-0.805302"
                              z3="2.99253"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.821981"
                              y3="-0.861109"
                              z3="4.139582"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.81584"
                              y3="-0.928956"
                              z3="5.598691"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.707313"
                              y3="-0.442312"
                              z3="5.993807"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.804493"
                              y3="-1.970361"
                              z3="5.91964"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.069473"
                              y3="-0.425076"
                              z3="5.986045"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.580196"
                              y3="-0.778228"
                              z3="0.210154"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.286814"
                              y3="-0.144422"
                              z3="0.369327"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.251145"
                              y3="-0.950647"
                              z3="-0.44405"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.974275"
                              y3="-1.439794"
                              z3="-0.316493"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.915487"
                              y3="-0.528814"
                              z3="-0.196049"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.145529"
                              y3="0.856259"
                              z3="-0.200171"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.470738"
                              y3="1.325202"
                              z3="-0.335771"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50484"
                              y3="0.435576"
                              z3="-0.456114"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773536"
                              y3="-2.503865"
                              z3="-0.303595"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.025628"
                              y3="1.719958"
                              z3="-0.06114"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.652227"
                              y3="2.393521"
                              z3="-0.342279"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.521455"
                              y3="0.792462"
                              z3="-0.560574"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.236114"
                              y3="1.227035"
                              z3="0.077246"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.413092"
                              y3="-0.172308"
                              z3="0.079739"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.18819"
                              y3="2.792001"
                              z3="-0.063838"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.0970"
                              y3="1.872838"
                              z3="0.189458"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.382079"
                              y3="-0.981197"
                              z3="-0.070708"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.547955"
                              y3="-1.995863"
                              z3="0.002484"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078763"
                              y3="-1.643171"
                              z3="-0.537755"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.580438"
                              y3="-3.765144"
                              z3="0.181112"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.787352"
                              y3="-4.115579"
                              z3="1.051421"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.95698"
                              y3="-4.382848"
                              z3="-0.450878"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.820983"
                              y3="-0.805361"
                              z3="2.991346"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.819149"
                              y3="-0.860801"
                              z3="4.138418"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.812884"
                              y3="-0.928256"
                              z3="5.597541"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.704695"
                              y3="-0.44218"
                              z3="5.99259"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.800738"
                              y3="-1.969572"
                              z3="5.918742"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.072075"
                              y3="-0.423626"
                              z3="5.984727"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.58126"
                              y3="-0.778227"
                              z3="0.208295"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.288016"
                              y3="-0.144354"
                              z3="0.366573"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.250345"
                              y3="-0.950949"
                              z3="-0.440935"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.97331"
                              y3="-1.440025"
                              z3="-0.314852"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.914448"
                              y3="-0.528991"
                              z3="-0.195435"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.144581"
                              y3="0.856077"
                              z3="-0.199129"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.469973"
                              y3="1.324948"
                              z3="-0.333223"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.504145"
                              y3="0.43527"
                              z3="-0.452533"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772482"
                              y3="-2.504087"
                              z3="-0.302308"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.024616"
                              y3="1.719836"
                              z3="-0.06125"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.651537"
                              y3="2.393262"
                              z3="-0.3394"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.520895"
                              y3="0.792103"
                              z3="-0.555826"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.237303"
                              y3="1.22699"
                              z3="0.07581"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.414353"
                              y3="-0.172333"
                              z3="0.078172"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.187274"
                              y3="2.791865"
                              z3="-0.06372"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.098246"
                              y3="1.872853"
                              z3="0.187188"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.383277"
                              y3="-0.981281"
                              z3="-0.071496"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.549256"
                              y3="-1.995922"
                              z3="0.001641"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07802"
                              y3="-1.643521"
                              z3="-0.53382"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.581662"
                              y3="-3.765273"
                              z3="0.180098"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.788681"
                              y3="-4.115872"
                              z3="1.0503"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.957778"
                              y3="-4.383078"
                              z3="-0.452064"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.817717"
                              y3="-0.805379"
                              z3="2.989763"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.815574"
                              y3="-0.860486"
                              z3="4.136849"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.808969"
                              y3="-0.927502"
                              z3="5.595993"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.70114"
                              y3="-0.442097"
                              z3="5.99105"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.79585"
                              y3="-1.968705"
                              z3="5.91752"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.075613"
                              y3="-0.421972"
                              z3="5.982851"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.582673"
                              y3="-0.778234"
                              z3="0.205986"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.289611"
                              y3="-0.144255"
                              z3="0.363042"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249723"
                              y3="-0.951151"
                              z3="-0.438211"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.972551"
                              y3="-1.440166"
                              z3="-0.313271"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.913619"
                              y3="-0.529084"
                              z3="-0.194851"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.143829"
                              y3="0.855968"
                              z3="-0.198367"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.469363"
                              y3="1.324779"
                              z3="-0.331288"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.503602"
                              y3="0.435052"
                              z3="-0.449635"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.771661"
                              y3="-2.504213"
                              z3="-0.300883"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.023772"
                              y3="1.719771"
                              z3="-0.061481"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.650979"
                              y3="2.393081"
                              z3="-0.337347"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.520465"
                              y3="0.791831"
                              z3="-0.552032"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.238293"
                              y3="1.22697"
                              z3="0.074513"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.415366"
                              y3="-0.17234"
                              z3="0.076789"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.186467"
                              y3="2.791794"
                              z3="-0.063814"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.099313"
                              y3="1.872862"
                              z3="0.185181"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.384225"
                              y3="-0.981321"
                              z3="-0.072106"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.550258"
                              y3="-1.995956"
                              z3="0.001028"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077454"
                              y3="-1.64376"
                              z3="-0.530314"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.582781"
                              y3="-3.765328"
                              z3="0.179355"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.789858"
                              y3="-4.116078"
                              z3="1.049488"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.958697"
                              y3="-4.383098"
                              z3="-0.452941"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.815309"
                              y3="-0.805385"
                              z3="2.9885"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812825"
                              y3="-0.860262"
                              z3="4.135597"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.80568"
                              y3="-0.927069"
                              z3="5.594745"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.698038"
                              y3="-0.442216"
                              z3="5.990067"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.791723"
                              y3="-1.968221"
                              z3="5.916395"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.078698"
                              y3="-0.420885"
                              z3="5.981227"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.583783"
                              y3="-0.778191"
                              z3="0.203951"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.290884"
                              y3="-0.144143"
                              z3="0.359983"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248896"
                              y3="-0.951433"
                              z3="-0.434754"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971551"
                              y3="-1.440366"
                              z3="-0.31135"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912533"
                              y3="-0.529221"
                              z3="-0.194147"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.142834"
                              y3="0.855814"
                              z3="-0.197356"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.468559"
                              y3="1.324545"
                              z3="-0.32871"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502878"
                              y3="0.434759"
                              z3="-0.445842"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770574"
                              y3="-2.504401"
                              z3="-0.299224"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.022696"
                              y3="1.719683"
                              z3="-0.061777"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.650246"
                              y3="2.392838"
                              z3="-0.334538"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519882"
                              y3="0.791476"
                              z3="-0.547023"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.239559"
                              y3="1.226962"
                              z3="0.072836"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.416696"
                              y3="-0.17233"
                              z3="0.075052"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.185471"
                              y3="2.791693"
                              z3="-0.063951"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.100652"
                              y3="1.872915"
                              z3="0.182561"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.385469"
                              y3="-0.981371"
                              z3="-0.072901"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.551597"
                              y3="-1.995982"
                              z3="0.000238"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076692"
                              y3="-1.644093"
                              z3="-0.525888"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584134"
                              y3="-3.76539"
                              z3="0.178448"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.791521"
                              y3="-4.116263"
                              z3="1.048451"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959556"
                              y3="-4.383231"
                              z3="-0.454079"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.812285"
                              y3="-0.805414"
                              z3="2.986853"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809218"
                              y3="-0.86004"
                              z3="4.133959"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.801401"
                              y3="-0.926479"
                              z3="5.593123"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.69401"
                              y3="-0.442279"
                              z3="5.988672"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.786452"
                              y3="-1.967539"
                              z3="5.915037"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.082711"
                              y3="-0.419461"
                              z3="5.979116"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585263"
                              y3="-0.778154"
                              z3="0.201381"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.292559"
                              y3="-0.143994"
                              z3="0.356087"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248139"
                              y3="-0.951672"
                              z3="-0.431414"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970632"
                              y3="-1.440538"
                              z3="-0.30943"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.911528"
                              y3="-0.529338"
                              z3="-0.193434"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.14191"
                              y3="0.855687"
                              z3="-0.19641"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467805"
                              y3="1.324351"
                              z3="-0.326299"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502207"
                              y3="0.43451"
                              z3="-0.442253"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769584"
                              y3="-2.50456"
                              z3="-0.297509"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.021666"
                              y3="1.719608"
                              z3="-0.062085"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.649551"
                              y3="2.392634"
                              z3="-0.331959"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519344"
                              y3="0.791169"
                              z3="-0.542314"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24076"
                              y3="1.226943"
                              z3="0.071198"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.41793"
                              y3="-0.172335"
                              z3="0.073347"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.184489"
                              y3="2.791612"
                              z3="-0.064113"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.101943"
                              y3="1.872934"
                              z3="0.18001"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.386618"
                              y3="-0.981422"
                              z3="-0.07363"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552823"
                              y3="-1.996019"
                              z3="-0.000472"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076003"
                              y3="-1.644375"
                              z3="-0.521602"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585492"
                              y3="-3.765446"
                              z3="0.177616"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.793145"
                              y3="-4.116438"
                              z3="1.047509"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960573"
                              y3="-4.383279"
                              z3="-0.455114"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.809609"
                              y3="-0.80547"
                              z3="2.985288"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805959"
                              y3="-0.859831"
                              z3="4.132406"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.797307"
                              y3="-0.925976"
                              z3="5.591576"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.69005"
                              y3="-0.442353"
                              z3="5.98754"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.781393"
                              y3="-1.96696"
                              z3="5.913681"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.086645"
                              y3="-0.418225"
                              z3="5.976977"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.586625"
                              y3="-0.778106"
                              z3="0.198871"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.294124"
                              y3="-0.143861"
                              z3="0.352296"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247539"
                              y3="-0.951871"
                              z3="-0.428912"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969909"
                              y3="-1.440683"
                              z3="-0.308041"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910744"
                              y3="-0.529441"
                              z3="-0.192915"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.14119"
                              y3="0.855569"
                              z3="-0.19565"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467219"
                              y3="1.324181"
                              z3="-0.324401"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.501679"
                              y3="0.434302"
                              z3="-0.439492"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768801"
                              y3="-2.504694"
                              z3="-0.296326"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.020883"
                              y3="1.719533"
                              z3="-0.062253"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.649015"
                              y3="2.392456"
                              z3="-0.329881"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518918"
                              y3="0.790918"
                              z3="-0.538673"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.241678"
                              y3="1.22692"
                              z3="0.070011"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.418889"
                              y3="-0.172347"
                              z3="0.07208"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.183759"
                              y3="2.791527"
                              z3="-0.064143"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.102917"
                              y3="1.872951"
                              z3="0.178149"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.387512"
                              y3="-0.981471"
                              z3="-0.074214"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553782"
                              y3="-1.996054"
                              z3="-0.001072"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07545"
                              y3="-1.644608"
                              z3="-0.51841"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586485"
                              y3="-3.765516"
                              z3="0.1769"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.794362"
                              y3="-4.116619"
                              z3="1.046691"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961227"
                              y3="-4.383369"
                              z3="-0.456011"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.807485"
                              y3="-0.80558"
                              z3="2.9841"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.803368"
                              y3="-0.859689"
                              z3="4.131228"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.794183"
                              y3="-0.925483"
                              z3="5.590413"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.687073"
                              y3="-0.442279"
                              z3="5.986543"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.777582"
                              y3="-1.966383"
                              z3="5.912761"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.089608"
                              y3="-0.417147"
                              z3="5.975408"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.587689"
                              y3="-0.778099"
                              z3="0.196962"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.295332"
                              y3="-0.143778"
                              z3="0.349424"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248137"
                              y3="-0.951675"
                              z3="-0.431423"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970633"
                              y3="-1.440545"
                              z3="-0.309443"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.911528"
                              y3="-0.529348"
                              z3="-0.193431"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.141905"
                              y3="0.855677"
                              z3="-0.196392"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.4678"
                              y3="1.324345"
                              z3="-0.326279"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502203"
                              y3="0.434508"
                              z3="-0.442245"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769587"
                              y3="-2.504567"
                              z3="-0.297535"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.021664"
                              y3="1.719597"
                              z3="-0.06206"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.649544"
                              y3="2.392628"
                              z3="-0.331927"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519339"
                              y3="0.791171"
                              z3="-0.542302"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.240759"
                              y3="1.226931"
                              z3="0.071221"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.417928"
                              y3="-0.172347"
                              z3="0.073363"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.184488"
                              y3="2.7916"
                              z3="-0.064084"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.10194"
                              y3="1.872924"
                              z3="0.180037"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.386615"
                              y3="-0.981436"
                              z3="-0.073627"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55282"
                              y3="-1.996032"
                              z3="-0.000488"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076003"
                              y3="-1.644375"
                              z3="-0.521622"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585496"
                              y3="-3.765465"
                              z3="0.177556"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.793177"
                              y3="-4.116487"
                              z3="1.04743"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960552"
                              y3="-4.38328"
                              z3="-0.455206"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.80962"
                              y3="-0.805465"
                              z3="2.985303"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805941"
                              y3="-0.859814"
                              z3="4.132421"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.797297"
                              y3="-0.925925"
                              z3="5.591596"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.690049"
                              y3="-0.442306"
                              z3="5.98753"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.781385"
                              y3="-1.966902"
                              z3="5.913725"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.086644"
                              y3="-0.418163"
                              z3="5.976999"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.586624"
                              y3="-0.778129"
                              z3="0.19887"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.294119"
                              y3="-0.143877"
                              z3="0.352291"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249032"
                              y3="-0.951393"
                              z3="-0.435257"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971717"
                              y3="-1.440351"
                              z3="-0.311637"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912705"
                              y3="-0.529223"
                              z3="-0.19424"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.142982"
                              y3="0.855817"
                              z3="-0.197478"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.468677"
                              y3="1.324573"
                              z3="-0.329053"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502989"
                              y3="0.434806"
                              z3="-0.446372"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770761"
                              y3="-2.504389"
                              z3="-0.299487"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.022847"
                              y3="1.719665"
                              z3="-0.061697"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.650347"
                              y3="2.392868"
                              z3="-0.334894"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519972"
                              y3="0.79154"
                              z3="-0.547714"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.239376"
                              y3="1.226919"
                              z3="0.073107"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.416489"
                              y3="-0.172374"
                              z3="0.075316"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.185596"
                              y3="2.791679"
                              z3="-0.063878"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.100466"
                              y3="1.872853"
                              z3="0.182974"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.385268"
                              y3="-0.981399"
                              z3="-0.072773"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.551375"
                              y3="-1.996018"
                              z3="0.000335"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076824"
                              y3="-1.644037"
                              z3="-0.526535"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583981"
                              y3="-3.76542"
                              z3="0.178454"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.791347"
                              y3="-4.116351"
                              z3="1.048443"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959488"
                              y3="-4.383179"
                              z3="-0.454099"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.812847"
                              y3="-0.805264"
                              z3="2.987118"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809806"
                              y3="-0.859942"
                              z3="4.134223"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.801996"
                              y3="-0.926482"
                              z3="5.593383"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.694561"
                              y3="-0.442246"
                              z3="5.98898"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.787115"
                              y3="-1.967565"
                              z3="5.915214"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.082154"
                              y3="-0.41956"
                              z3="5.979411"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585029"
                              y3="-0.778207"
                              z3="0.201768"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.292308"
                              y3="-0.144074"
                              z3="0.356663"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247731"
                              y3="-0.951808"
                              z3="-0.429676"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970144"
                              y3="-1.440648"
                              z3="-0.308466"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910993"
                              y3="-0.529426"
                              z3="-0.193061"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.141409"
                              y3="0.855593"
                              z3="-0.195858"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467393"
                              y3="1.324233"
                              z3="-0.324955"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50184"
                              y3="0.434372"
                              z3="-0.440321"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769062"
                              y3="-2.504664"
                              z3="-0.296699"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.021119"
                              y3="1.71954"
                              z3="-0.062165"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.649165"
                              y3="2.392512"
                              z3="-0.330479"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519044"
                              y3="0.79101"
                              z3="-0.539771"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.241394"
                              y3="1.226902"
                              z3="0.070404"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.41858"
                              y3="-0.172371"
                              z3="0.072471"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.183971"
                              y3="2.791539"
                              z3="-0.064084"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.102619"
                              y3="1.872916"
                              z3="0.178759"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.387223"
                              y3="-0.981482"
                              z3="-0.074027"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553472"
                              y3="-1.996072"
                              z3="-0.000914"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075632"
                              y3="-1.644526"
                              z3="-0.519396"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586183"
                              y3="-3.76552"
                              z3="0.177041"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.794023"
                              y3="-4.116617"
                              z3="1.046845"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961038"
                              y3="-4.383324"
                              z3="-0.455849"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.808327"
                              y3="-0.805542"
                              z3="2.984477"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.804262"
                              y3="-0.859705"
                              z3="4.131602"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.795108"
                              y3="-0.925571"
                              z3="5.590783"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.687876"
                              y3="-0.442155"
                              z3="5.986941"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.778768"
                              y3="-1.966494"
                              z3="5.913078"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.088813"
                              y3="-0.417475"
                              z3="5.975803"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.587347"
                              y3="-0.778135"
                              z3="0.197515"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.294945"
                              y3="-0.143838"
                              z3="0.350278"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246478"
                              y3="-0.952218"
                              z3="-0.424373"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968636"
                              y3="-1.440954"
                              z3="-0.305514"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909352"
                              y3="-0.529654"
                              z3="-0.191948"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139898"
                              y3="0.855342"
                              z3="-0.194216"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.466155"
                              y3="1.323881"
                              z3="-0.320902"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500729"
                              y3="0.433944"
                              z3="-0.434461"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767434"
                              y3="-2.50495"
                              z3="-0.294196"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.019456"
                              y3="1.719365"
                              z3="-0.062461"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.648025"
                              y3="2.392145"
                              z3="-0.326037"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518142"
                              y3="0.790499"
                              z3="-0.532059"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243336"
                              y3="1.226819"
                              z3="0.06793"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420596"
                              y3="-0.172431"
                              z3="0.069767"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.182402"
                              y3="2.791351"
                              z3="-0.064048"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.104692"
                              y3="1.872896"
                              z3="0.174875"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389098"
                              y3="-0.981605"
                              z3="-0.075269"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555479"
                              y3="-1.996173"
                              z3="-0.002215"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074481"
                              y3="-1.6450"
                              z3="-0.512646"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588295"
                              y3="-3.765684"
                              z3="0.175471"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796553"
                              y3="-4.117015"
                              z3="1.045079"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962532"
                              y3="-4.383497"
                              z3="-0.457774"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.804011"
                              y3="-0.80587"
                              z3="2.981927"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.798922"
                              y3="-0.859406"
                              z3="4.129076"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.788479"
                              y3="-0.924471"
                              z3="5.588286"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.681417"
                              y3="-0.441764"
                              z3="5.984923"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.770789"
                              y3="-1.965201"
                              z3="5.911133"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.095239"
                              y3="-0.415255"
                              z3="5.972292"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589583"
                              y3="-0.778139"
                              z3="0.193434"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.297495"
                              y3="-0.14371"
                              z3="0.344202"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246573"
                              y3="-0.952185"
                              z3="-0.424794"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968752"
                              y3="-1.440935"
                              z3="-0.30576"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909475"
                              y3="-0.529646"
                              z3="-0.192032"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.140008"
                              y3="0.855355"
                              z3="-0.194314"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.466245"
                              y3="1.323907"
                              z3="-0.321176"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500811"
                              y3="0.43398"
                              z3="-0.434895"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767563"
                              y3="-2.504934"
                              z3="-0.294428"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.019578"
                              y3="1.719368"
                              z3="-0.062406"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.648106"
                              y3="2.392173"
                              z3="-0.326319"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518208"
                              y3="0.790544"
                              z3="-0.532629"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243188"
                              y3="1.226809"
                              z3="0.068137"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420439"
                              y3="-0.17244"
                              z3="0.069975"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.182516"
                              y3="2.791354"
                              z3="-0.064006"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.104535"
                              y3="1.872878"
                              z3="0.175188"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388952"
                              y3="-0.98161"
                              z3="-0.07518"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555322"
                              y3="-1.996182"
                              z3="-0.002137"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074571"
                              y3="-1.644959"
                              z3="-0.513195"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588149"
                              y3="-3.765695"
                              z3="0.175543"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796387"
                              y3="-4.117021"
                              z3="1.045159"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962445"
                              y3="-4.383492"
                              z3="-0.457685"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.804293"
                              y3="-0.805869"
                              z3="2.982125"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.799308"
                              y3="-0.859415"
                              z3="4.129276"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.788983"
                              y3="-0.924505"
                              z3="5.588484"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.681911"
                              y3="-0.44174"
                              z3="5.985066"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.771391"
                              y3="-1.965237"
                              z3="5.911317"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.094738"
                              y3="-0.415359"
                              z3="5.972564"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589403"
                              y3="-0.778158"
                              z3="0.193731"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.297288"
                              y3="-0.143741"
                              z3="0.344664"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246281"
                              y3="-0.952276"
                              z3="-0.423524"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968399"
                              y3="-1.440999"
                              z3="-0.305032"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909091"
                              y3="-0.529688"
                              z3="-0.19176"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139655"
                              y3="0.855307"
                              z3="-0.193952"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465956"
                              y3="1.323832"
                              z3="-0.320257"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500552"
                              y3="0.433884"
                              z3="-0.433529"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767181"
                              y3="-2.504993"
                              z3="-0.293779"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01919"
                              y3="1.719341"
                              z3="-0.062519"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.647839"
                              y3="2.392094"
                              z3="-0.325335"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517998"
                              y3="0.790426"
                              z3="-0.530837"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243642"
                              y3="1.226807"
                              z3="0.06752"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420912"
                              y3="-0.172437"
                              z3="0.069332"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.182151"
                              y3="2.791323"
                              z3="-0.064064"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.105019"
                              y3="1.872894"
                              z3="0.174225"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389391"
                              y3="-0.981624"
                              z3="-0.075456"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555793"
                              y3="-1.996189"
                              z3="-0.002401"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074303"
                              y3="-1.645068"
                              z3="-0.511569"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588633"
                              y3="-3.765712"
                              z3="0.175224"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.797006"
                              y3="-4.117072"
                              z3="1.044789"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962754"
                              y3="-4.383523"
                              z3="-0.458092"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.803396"
                              y3="-0.805961"
                              z3="2.981532"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.798117"
                              y3="-0.859381"
                              z3="4.128687"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.787411"
                              y3="-0.924305"
                              z3="5.587897"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.680333"
                              y3="-0.441662"
                              z3="5.984647"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.769541"
                              y3="-1.964996"
                              z3="5.910848"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.096311"
                              y3="-0.414944"
                              z3="5.971695"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589926"
                              y3="-0.77814"
                              z3="0.192764"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.297883"
                              y3="-0.143692"
                              z3="0.343223"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247097"
                              y3="-0.952038"
                              z3="-0.427122"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969384"
                              y3="-1.440838"
                              z3="-0.307121"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910169"
                              y3="-0.529588"
                              z3="-0.192535"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.14065"
                              y3="0.85542"
                              z3="-0.194943"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46677"
                              y3="1.324022"
                              z3="-0.322807"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.501278"
                              y3="0.434135"
                              z3="-0.437361"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768242"
                              y3="-2.504846"
                              z3="-0.295672"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.020286"
                              y3="1.719391"
                              z3="-0.062123"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.648593"
                              y3="2.392294"
                              z3="-0.328036"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518586"
                              y3="0.79074"
                              z3="-0.535853"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.242364"
                              y3="1.226787"
                              z3="0.069338"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.419583"
                              y3="-0.172472"
                              z3="0.071177"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.183185"
                              y3="2.791384"
                              z3="-0.063783"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.103652"
                              y3="1.872823"
                              z3="0.177061"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388159"
                              y3="-0.981603"
                              z3="-0.07469"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.554475"
                              y3="-1.996186"
                              z3="-0.001689"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075048"
                              y3="-1.644779"
                              z3="-0.516184"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.587239"
                              y3="-3.765688"
                              z3="0.175972"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.795193"
                              y3="-4.117012"
                              z3="1.045658"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961831"
                              y3="-4.383432"
                              z3="-0.457132"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.80601"
                              y3="-0.805771"
                              z3="2.983204"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.801507"
                              y3="-0.85946"
                              z3="4.130349"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.791835"
                              y3="-0.924741"
                              z3="5.589554"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.68478"
                              y3="-0.441742"
                              z3="5.985807"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.774725"
                              y3="-1.965519"
                              z3="5.912255"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.091881"
                              y3="-0.415933"
                              z3="5.974088"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.588454"
                              y3="-0.778227"
                              z3="0.195523"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.296211"
                              y3="-0.143877"
                              z3="0.347341"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246627"
                              y3="-0.952178"
                              z3="-0.425074"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968819"
                              y3="-1.440938"
                              z3="-0.305943"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909549"
                              y3="-0.529657"
                              z3="-0.19209"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.140076"
                              y3="0.855345"
                              z3="-0.194347"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.466299"
                              y3="1.323907"
                              z3="-0.321312"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500858"
                              y3="0.433988"
                              z3="-0.435152"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767635"
                              y3="-2.504939"
                              z3="-0.294628"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.019654"
                              y3="1.719349"
                              z3="-0.062303"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.648154"
                              y3="2.392174"
                              z3="-0.326436"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518244"
                              y3="0.79056"
                              z3="-0.532966"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243098"
                              y3="1.226782"
                              z3="0.068335"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420345"
                              y3="-0.172469"
                              z3="0.070129"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.182587"
                              y3="2.791337"
                              z3="-0.063876"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.104437"
                              y3="1.872845"
                              z3="0.175493"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388866"
                              y3="-0.981631"
                              z3="-0.075138"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555229"
                              y3="-1.996206"
                              z3="-0.002134"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07462"
                              y3="-1.644946"
                              z3="-0.513572"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588038"
                              y3="-3.765728"
                              z3="0.17548"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.79621"
                              y3="-4.117101"
                              z3="1.045093"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962374"
                              y3="-4.383495"
                              z3="-0.457753"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.804469"
                              y3="-0.805904"
                              z3="2.982239"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.799548"
                              y3="-0.859396"
                              z3="4.129392"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.789304"
                              y3="-0.924424"
                              z3="5.588604"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.682234"
                              y3="-0.441605"
                              z3="5.985119"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.771773"
                              y3="-1.965145"
                              z3="5.911478"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.094421"
                              y3="-0.4153"
                              z3="5.97271"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589297"
                              y3="-0.778194"
                              z3="0.193941"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.29717"
                              y3="-0.143788"
                              z3="0.344985"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245671"
                              y3="-0.952483"
                              z3="-0.421068"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967673"
                              y3="-1.441169"
                              z3="-0.303726"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908304"
                              y3="-0.529831"
                              z3="-0.191253"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138925"
                              y3="0.855154"
                              z3="-0.193092"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465351"
                              y3="1.323644"
                              z3="-0.318224"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500006"
                              y3="0.433672"
                              z3="-0.430705"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766402"
                              y3="-2.505155"
                              z3="-0.292765"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018392"
                              y3="1.719213"
                              z3="-0.0625"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.647276"
                              y3="2.391901"
                              z3="-0.323039"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517547"
                              y3="0.790185"
                              z3="-0.527109"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244568"
                              y3="1.226711"
                              z3="0.066484"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421868"
                              y3="-0.172524"
                              z3="0.068077"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.181393"
                              y3="2.79119"
                              z3="-0.063806"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106004"
                              y3="1.872821"
                              z3="0.172584"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390284"
                              y3="-0.981732"
                              z3="-0.076087"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556745"
                              y3="-1.996291"
                              z3="-0.00315"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07374"
                              y3="-1.645295"
                              z3="-0.508477"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589602"
                              y3="-3.765862"
                              z3="0.174267"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.79808"
                              y3="-4.117402"
                              z3="1.043738"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.963477"
                              y3="-4.383641"
                              z3="-0.459224"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.801271"
                              y3="-0.80625"
                              z3="2.980308"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.79554"
                              y3="-0.859214"
                              z3="4.127481"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.784277"
                              y3="-0.923554"
                              z3="5.586716"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.677203"
                              y3="-0.441035"
                              z3="5.983603"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.765962"
                              y3="-1.964115"
                              z3="5.910066"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.099431"
                              y3="-0.413773"
                              z3="5.969989"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590986"
                              y3="-0.778212"
                              z3="0.190817"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299093"
                              y3="-0.143711"
                              z3="0.34037"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245456"
                              y3="-0.952554"
                              z3="-0.420207"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967419"
                              y3="-1.441234"
                              z3="-0.303279"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908023"
                              y3="-0.529891"
                              z3="-0.19107"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138661"
                              y3="0.855093"
                              z3="-0.192758"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465132"
                              y3="1.323577"
                              z3="-0.317463"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49981"
                              y3="0.4336"
                              z3="-0.429685"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766132"
                              y3="-2.505218"
                              z3="-0.292442"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018101"
                              y3="1.719157"
                              z3="-0.062463"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64707"
                              y3="2.391832"
                              z3="-0.322162"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517386"
                              y3="0.790105"
                              z3="-0.525761"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244901"
                              y3="1.226659"
                              z3="0.066127"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422205"
                              y3="-0.172569"
                              z3="0.067629"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.181115"
                              y3="2.791132"
                              z3="-0.063674"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106361"
                              y3="1.872772"
                              z3="0.172007"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390596"
                              y3="-0.981782"
                              z3="-0.07632"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557079"
                              y3="-1.996342"
                              z3="-0.003428"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073546"
                              y3="-1.64537"
                              z3="-0.507408"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589972"
                              y3="-3.765932"
                              z3="0.173879"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798486"
                              y3="-4.117542"
                              z3="1.043313"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.963786"
                              y3="-4.383681"
                              z3="-0.459678"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.800456"
                              y3="-0.806392"
                              z3="2.979874"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.794598"
                              y3="-0.859146"
                              z3="4.127057"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.783157"
                              y3="-0.923239"
                              z3="5.586301"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.676097"
                              y3="-0.44077"
                              z3="5.983215"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.764667"
                              y3="-1.963741"
                              z3="5.909821"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.100527"
                              y3="-0.413279"
                              z3="5.969385"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591354"
                              y3="-0.778258"
                              z3="0.190112"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299511"
                              y3="-0.143742"
                              z3="0.339356"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247668"
                              y3="-0.951766"
                              z3="-0.428578"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970048"
                              y3="-1.440568"
                              z3="-0.307558"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910853"
                              y3="-0.529309"
                              z3="-0.192783"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.141265"
                              y3="0.855712"
                              z3="-0.196013"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467285"
                              y3="1.324311"
                              z3="-0.324896"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.501772"
                              y3="0.434413"
                              z3="-0.439646"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768969"
                              y3="-2.504582"
                              z3="-0.295471"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.020931"
                              y3="1.7197"
                              z3="-0.062938"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.649054"
                              y3="2.39259"
                              z3="-0.330744"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519005"
                              y3="0.79102"
                              z3="-0.538919"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.241617"
                              y3="1.2271"
                              z3="0.069455"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.418799"
                              y3="-0.172173"
                              z3="0.071959"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.183774"
                              y3="2.7917"
                              z3="-0.065189"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.102876"
                              y3="1.873143"
                              z3="0.177341"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.387392"
                              y3="-0.981326"
                              z3="-0.073959"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553664"
                              y3="-1.995892"
                              z3="-0.000534"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075601"
                              y3="-1.644514"
                              z3="-0.51781"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586559"
                              y3="-3.765269"
                              z3="0.17776"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.795098"
                              y3="-4.116099"
                              z3="1.047497"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961085"
                              y3="-4.383143"
                              z3="-0.455252"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.809503"
                              y3="-0.804881"
                              z3="2.984184"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.804364"
                              y3="-0.859755"
                              z3="4.131269"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.79393"
                              y3="-0.926427"
                              z3="5.5904"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.686432"
                              y3="-0.443354"
                              z3="5.987586"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.777165"
                              y3="-1.967525"
                              z3="5.912113"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.090249"
                              y3="-0.41841"
                              z3="5.974943"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.587601"
                              y3="-0.777904"
                              z3="0.196859"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.295239"
                              y3="-0.143549"
                              z3="0.3492"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248062"
                              y3="-0.951604"
                              z3="-0.429936"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970514"
                              y3="-1.440429"
                              z3="-0.308228"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.911354"
                              y3="-0.529188"
                              z3="-0.193077"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.141717"
                              y3="0.855837"
                              z3="-0.196604"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467657"
                              y3="1.324458"
                              z3="-0.326196"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502116"
                              y3="0.434577"
                              z3="-0.441327"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769474"
                              y3="-2.504448"
                              z3="-0.295892"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.021412"
                              y3="1.719807"
                              z3="-0.063098"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.649391"
                              y3="2.392739"
                              z3="-0.332289"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519287"
                              y3="0.791203"
                              z3="-0.541161"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.241057"
                              y3="1.22719"
                              z3="0.069933"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.418216"
                              y3="-0.17209"
                              z3="0.072642"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.184219"
                              y3="2.791812"
                              z3="-0.065553"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.102286"
                              y3="1.873222"
                              z3="0.178135"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.386832"
                              y3="-0.981232"
                              z3="-0.073575"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553064"
                              y3="-1.995797"
                              z3="-0.000016"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075969"
                              y3="-1.644338"
                              z3="-0.519476"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586032"
                              y3="-3.76515"
                              z3="0.178534"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.794678"
                              y3="-4.115833"
                              z3="1.048316"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960672"
                              y3="-4.383043"
                              z3="-0.4544"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.811146"
                              y3="-0.804564"
                              z3="2.984917"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806073"
                              y3="-0.859849"
                              z3="4.131986"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.795719"
                              y3="-0.927074"
                              z3="5.5911"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.688101"
                              y3="-0.443909"
                              z3="5.988427"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.779246"
                              y3="-1.968291"
                              z3="5.91243"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.088577"
                              y3="-0.419438"
                              z3="5.975861"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.586956"
                              y3="-0.777815"
                              z3="0.19796"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.294517"
                              y3="-0.14351"
                              z3="0.350863"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.2460"
                              y3="-0.952434"
                              z3="-0.422587"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968082"
                              y3="-1.441193"
                              z3="-0.304691"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908745"
                              y3="-0.529913"
                              z3="-0.191542"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139301"
                              y3="0.855087"
                              z3="-0.193266"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465646"
                              y3="1.323652"
                              z3="-0.318986"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500277"
                              y3="0.433736"
                              z3="-0.432126"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766854"
                              y3="-2.50519"
                              z3="-0.293803"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018798"
                              y3="1.719087"
                              z3="-0.061959"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64753"
                              y3="2.391914"
                              z3="-0.323719"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517759"
                              y3="0.790304"
                              z3="-0.528978"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244073"
                              y3="1.226514"
                              z3="0.06755"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421323"
                              y3="-0.17273"
                              z3="0.06894"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.181751"
                              y3="2.791074"
                              z3="-0.063152"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.105486"
                              y3="1.872573"
                              z3="0.174194"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389773"
                              y3="-0.981888"
                              z3="-0.075793"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556186"
                              y3="-1.996482"
                              z3="-0.003115"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074054"
                              y3="-1.645198"
                              z3="-0.510513"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589048"
                              y3="-3.766057"
                              z3="0.173837"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.797308"
                              y3="-4.117855"
                              z3="1.043258"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96309"
                              y3="-4.383618"
                              z3="-0.459749"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.802474"
                              y3="-0.806043"
                              z3="2.98099"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.796973"
                              y3="-0.858924"
                              z3="4.12817"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.7860"
                              y3="-0.92314"
                              z3="5.587427"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.678872"
                              y3="-0.440328"
                              z3="5.984102"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.768031"
                              y3="-1.963679"
                              z3="5.910884"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.097781"
                              y3="-0.413553"
                              z3="5.9708"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590382"
                              y3="-0.778457"
                              z3="0.191969"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298411"
                              y3="-0.144015"
                              z3="0.342134"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246133"
                              y3="-0.952376"
                              z3="-0.423085"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968235"
                              y3="-1.441139"
                              z3="-0.304948"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908898"
                              y3="-0.529866"
                              z3="-0.191627"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139451"
                              y3="0.855131"
                              z3="-0.193431"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46577"
                              y3="1.3237"
                              z3="-0.319375"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500394"
                              y3="0.433789"
                              z3="-0.432687"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767025"
                              y3="-2.505139"
                              z3="-0.294007"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018959"
                              y3="1.719126"
                              z3="-0.061988"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.647644"
                              y3="2.391966"
                              z3="-0.324146"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517855"
                              y3="0.790364"
                              z3="-0.529715"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243888"
                              y3="1.22655"
                              z3="0.067709"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421138"
                              y3="-0.172695"
                              z3="0.069156"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.181911"
                              y3="2.79111"
                              z3="-0.063242"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.105286"
                              y3="1.872605"
                              z3="0.174431"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389594"
                              y3="-0.981844"
                              z3="-0.075674"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556001"
                              y3="-1.996428"
                              z3="-0.002914"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074177"
                              y3="-1.645139"
                              z3="-0.51116"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.58887"
                              y3="-3.766017"
                              z3="0.174199"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.797222"
                              y3="-4.117741"
                              z3="1.043626"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962924"
                              y3="-4.383618"
                              z3="-0.459364"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.802985"
                              y3="-0.805956"
                              z3="2.981211"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.797514"
                              y3="-0.858969"
                              z3="4.128384"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.786594"
                              y3="-0.923356"
                              z3="5.587616"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.67944"
                              y3="-0.44054"
                              z3="5.984318"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.768719"
                              y3="-1.963934"
                              z3="5.910937"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.097205"
                              y3="-0.413896"
                              z3="5.97111"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590169"
                              y3="-0.778438"
                              z3="0.192291"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298165"
                              y3="-0.144006"
                              z3="0.342649"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244239"
                              y3="-0.953195"
                              z3="-0.416391"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966012"
                              y3="-1.441925"
                              z3="-0.301758"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906476"
                              y3="-0.530657"
                              z3="-0.190115"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13719"
                              y3="0.854317"
                              z3="-0.190105"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463861"
                              y3="1.322867"
                              z3="-0.312463"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498668"
                              y3="0.432956"
                              z3="-0.424117"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.764666"
                              y3="-2.505912"
                              z3="-0.292287"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016502"
                              y3="1.718302"
                              z3="-0.060567"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645842"
                              y3="2.391123"
                              z3="-0.315844"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516399"
                              y3="0.789507"
                              z3="-0.518404"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246699"
                              y3="1.22573"
                              z3="0.065816"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424012"
                              y3="-0.173478"
                              z3="0.065856"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179566"
                              y3="2.79027"
                              z3="-0.060531"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108269"
                              y3="1.87178"
                              z3="0.171181"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392294"
                              y3="-0.982603"
                              z3="-0.077683"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55886"
                              y3="-1.997233"
                              z3="-0.006019"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.072431"
                              y3="-1.645969"
                              z3="-0.503128"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.591694"
                              y3="-3.767052"
                              z3="0.169077"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799654"
                              y3="-4.120222"
                              z3="1.037985"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.965081"
                              y3="-4.38411"
                              z3="-0.465386"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.794972"
                              y3="-0.80706"
                              z3="2.97775"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.789101"
                              y3="-0.857715"
                              z3="4.125027"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.777567"
                              y3="-0.919107"
                              z3="5.584371"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.670837"
                              y3="-0.436539"
                              z3="5.980423"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.758368"
                              y3="-1.959027"
                              z3="5.909784"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.105797"
                              y3="-0.407856"
                              z3="5.966538"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593334"
                              y3="-0.779251"
                              z3="0.186729"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301755"
                              y3="-0.144695"
                              z3="0.33454"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244529"
                              y3="-0.953052"
                              z3="-0.41733"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966357"
                              y3="-1.441804"
                              z3="-0.302254"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906863"
                              y3="-0.530536"
                              z3="-0.190417"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137532"
                              y3="0.854443"
                              z3="-0.19066"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464149"
                              y3="1.323009"
                              z3="-0.313514"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498928"
                              y3="0.433108"
                              z3="-0.425332"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765027"
                              y3="-2.505791"
                              z3="-0.292574"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016872"
                              y3="1.718423"
                              z3="-0.060837"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646112"
                              y3="2.391264"
                              z3="-0.317119"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516616"
                              y3="0.789673"
                              z3="-0.51997"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246269"
                              y3="1.225841"
                              z3="0.066086"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423562"
                              y3="-0.173377"
                              z3="0.066351"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179908"
                              y3="2.790395"
                              z3="-0.060999"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.10782"
                              y3="1.871882"
                              z3="0.17169"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39187"
                              y3="-0.9825"
                              z3="-0.077429"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558412"
                              y3="-1.997124"
                              z3="-0.005613"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.0727"
                              y3="-1.645809"
                              z3="-0.504188"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.591328"
                              y3="-3.766955"
                              z3="0.169733"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799283"
                              y3="-4.119935"
                              z3="1.038749"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.964988"
                              y3="-4.384036"
                              z3="-0.464564"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.796155"
                              y3="-0.80692"
                              z3="2.97827"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.790333"
                              y3="-0.857899"
                              z3="4.125534"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.77891"
                              y3="-0.919729"
                              z3="5.584877"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.672098"
                              y3="-0.437089"
                              z3="5.981023"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.759889"
                              y3="-1.959715"
                              z3="5.910014"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.104503"
                              y3="-0.408719"
                              z3="5.967182"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592827"
                              y3="-0.779152"
                              z3="0.187636"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.3012"
                              y3="-0.144651"
                              z3="0.335929"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.242877"
                              y3="-0.953762"
                              z3="-0.411638"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.964434"
                              y3="-1.442512"
                              z3="-0.299652"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.904784"
                              y3="-0.531264"
                              z3="-0.189154"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135575"
                              y3="0.853692"
                              z3="-0.187669"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462478"
                              y3="1.32227"
                              z3="-0.307373"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497409"
                              y3="0.432389"
                              z3="-0.417855"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.762994"
                              y3="-2.506489"
                              z3="-0.291352"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014751"
                              y3="1.717645"
                              z3="-0.059392"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644527"
                              y3="2.390518"
                              z3="-0.309643"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.515317"
                              y3="0.788957"
                              z3="-0.51007"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24869"
                              y3="1.225048"
                              z3="0.064603"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426045"
                              y3="-0.174145"
                              z3="0.06349"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177884"
                              y3="2.789602"
                              z3="-0.058305"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110396"
                              y3="1.871065"
                              z3="0.169102"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.394194"
                              y3="-0.983226"
                              z3="-0.079251"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560873"
                              y3="-1.99789"
                              z3="-0.008389"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.071168"
                              y3="-1.646507"
                              z3="-0.497406"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593729"
                              y3="-3.767911"
                              z3="0.165323"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.80158"
                              y3="-4.122072"
                              z3="1.033879"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96666"
                              y3="-4.384589"
                              z3="-0.469788"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.789321"
                              y3="-0.80765"
                              z3="2.975161"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.783121"
                              y3="-0.856622"
                              z3="4.122511"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771079"
                              y3="-0.915898"
                              z3="5.581954"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.664491"
                              y3="-0.433262"
                              z3="5.977624"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.751107"
                              y3="-1.955309"
                              z3="5.908903"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.112101"
                              y3="-0.403529"
                              z3="5.963001"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595562"
                              y3="-0.779944"
                              z3="0.18273"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304301"
                              y3="-0.145364"
                              z3="0.328933"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244572"
                              y3="-0.953052"
                              z3="-0.417463"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966413"
                              y3="-1.441813"
                              z3="-0.302259"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906914"
                              y3="-0.530556"
                              z3="-0.190358"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137573"
                              y3="0.854435"
                              z3="-0.190653"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464177"
                              y3="1.323006"
                              z3="-0.313618"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498957"
                              y3="0.433111"
                              z3="-0.425517"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765099"
                              y3="-2.505803"
                              z3="-0.292537"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016911"
                              y3="1.718416"
                              z3="-0.060793"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646131"
                              y3="2.391265"
                              z3="-0.317253"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516634"
                              y3="0.789683"
                              z3="-0.520258"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246215"
                              y3="1.22583"
                              z3="0.066181"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423494"
                              y3="-0.173389"
                              z3="0.066452"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179944"
                              y3="2.790391"
                              z3="-0.060979"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107763"
                              y3="1.871871"
                              z3="0.171805"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391811"
                              y3="-0.98252"
                              z3="-0.077318"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558348"
                              y3="-1.997144"
                              z3="-0.005578"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.072743"
                              y3="-1.645805"
                              z3="-0.504394"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.591277"
                              y3="-3.766969"
                              z3="0.169705"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799249"
                              y3="-4.120028"
                              z3="1.038679"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.964854"
                              y3="-4.384021"
                              z3="-0.464663"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.796626"
                              y3="-0.806689"
                              z3="2.978362"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.790636"
                              y3="-0.857776"
                              z3="4.12562"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.779038"
                              y3="-0.919723"
                              z3="5.584955"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.672176"
                              y3="-0.43711"
                              z3="5.981252"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.76002"
                              y3="-1.959754"
                              z3="5.909977"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.104443"
                              y3="-0.408789"
                              z3="5.967224"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592755"
                              y3="-0.779177"
                              z3="0.187713"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.3011"
                              y3="-0.144646"
                              z3="0.335993"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246372"
                              y3="-0.952308"
                              z3="-0.423599"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968519"
                              y3="-1.441098"
                              z3="-0.305089"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909178"
                              y3="-0.529845"
                              z3="-0.191661"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139684"
                              y3="0.855165"
                              z3="-0.193721"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465956"
                              y3="1.323757"
                              z3="-0.320046"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500583"
                              y3="0.433865"
                              z3="-0.433468"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767347"
                              y3="-2.505105"
                              z3="-0.293956"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.019191"
                              y3="1.71915"
                              z3="-0.062121"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.647792"
                              y3="2.392031"
                              z3="-0.325022"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518005"
                              y3="0.790464"
                              z3="-0.530797"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243608"
                              y3="1.226554"
                              z3="0.067938"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420825"
                              y3="-0.172693"
                              z3="0.069538"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.182103"
                              y3="2.791143"
                              z3="-0.063545"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.105003"
                              y3="1.872594"
                              z3="0.174809"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389285"
                              y3="-0.981842"
                              z3="-0.07536"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555688"
                              y3="-1.996434"
                              z3="-0.002738"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074415"
                              y3="-1.645057"
                              z3="-0.511766"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588713"
                              y3="-3.766036"
                              z3="0.174228"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.797008"
                              y3="-4.117925"
                              z3="1.043603"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962825"
                              y3="-4.383499"
                              z3="-0.459434"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.80471"
                              y3="-0.805376"
                              z3="2.981695"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.798772"
                              y3="-0.858778"
                              z3="4.128849"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.787296"
                              y3="-0.923609"
                              z3="5.588058"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.680015"
                              y3="-0.440942"
                              z3="5.985246"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.76926"
                              y3="-1.964287"
                              z3="5.911059"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.096633"
                              y3="-0.414227"
                              z3="5.971363"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589836"
                              y3="-0.778431"
                              z3="0.192838"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.297782"
                              y3="-0.14399"
                              z3="0.343374"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246655"
                              y3="-0.952172"
                              z3="-0.424448"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968847"
                              y3="-1.440959"
                              z3="-0.305412"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909529"
                              y3="-0.529699"
                              z3="-0.191834"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.140006"
                              y3="0.855314"
                              z3="-0.194254"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.466228"
                              y3="1.3239"
                              z3="-0.321115"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500836"
                              y3="0.4340"
                              z3="-0.434697"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767699"
                              y3="-2.504966"
                              z3="-0.293982"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.019536"
                              y3="1.719307"
                              z3="-0.06247"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.648047"
                              y3="2.392173"
                              z3="-0.326376"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518221"
                              y3="0.790596"
                              z3="-0.532441"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24321"
                              y3="1.226717"
                              z3="0.068058"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420417"
                              y3="-0.172538"
                              z3="0.069953"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.182428"
                              y3="2.791301"
                              z3="-0.06416"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.104581"
                              y3="1.872764"
                              z3="0.17504"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.38889"
                              y3="-0.981696"
                              z3="-0.075027"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555269"
                              y3="-1.996281"
                              z3="-0.002199"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074682"
                              y3="-1.644924"
                              z3="-0.512742"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588344"
                              y3="-3.765824"
                              z3="0.17516"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796876"
                              y3="-4.117437"
                              z3="1.044589"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962461"
                              y3="-4.38339"
                              z3="-0.4584"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.806141"
                              y3="-0.805045"
                              z3="2.982209"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.800086"
                              y3="-0.858967"
                              z3="4.129337"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.788487"
                              y3="-0.924431"
                              z3="5.58852"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.681093"
                              y3="-0.441791"
                              z3="5.985985"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.770596"
                              y3="-1.965249"
                              z3="5.911075"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.095555"
                              y3="-0.415357"
                              z3="5.971972"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589387"
                              y3="-0.778265"
                              z3="0.193546"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.29728"
                              y3="-0.143837"
                              z3="0.344387"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248958"
                              y3="-0.951063"
                              z3="-0.430717"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.97152"
                              y3="-1.439823"
                              z3="-0.307549"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912354"
                              y3="-0.528502"
                              z3="-0.193128"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.142599"
                              y3="0.856543"
                              z3="-0.198832"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46841"
                              y3="1.325086"
                              z3="-0.329854"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50288"
                              y3="0.435124"
                              z3="-0.44427"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770587"
                              y3="-2.50385"
                              z3="-0.29354"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.022282"
                              y3="1.72063"
                              z3="-0.065869"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.650056"
                              y3="2.393382"
                              z3="-0.337564"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519955"
                              y3="0.791706"
                              z3="-0.545157"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.240072"
                              y3="1.228109"
                              z3="0.068543"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.417177"
                              y3="-0.171194"
                              z3="0.073092"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.184983"
                              y3="2.792653"
                              z3="-0.069892"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.1013"
                              y3="1.874227"
                              z3="0.176307"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.385742"
                              y3="-0.980474"
                              z3="-0.072226"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.551982"
                              y3="-1.994957"
                              z3="0.002432"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076865"
                              y3="-1.643861"
                              z3="-0.519715"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585374"
                              y3="-3.763945"
                              z3="0.182969"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796312"
                              y3="-4.113152"
                              z3="1.052791"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959263"
                              y3="-4.38234"
                              z3="-0.449914"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.81977"
                              y3="-0.802017"
                              z3="2.986303"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811564"
                              y3="-0.860457"
                              z3="4.133194"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.79746"
                              y3="-0.93152"
                              z3="5.592068"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.688597"
                              y3="-0.448998"
                              z3="5.992982"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.780628"
                              y3="-1.973591"
                              z3="5.91061"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.088063"
                              y3="-0.425296"
                              z3="5.975891"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585851"
                              y3="-0.776789"
                              z3="0.199082"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.293267"
                              y3="-0.142386"
                              z3="0.352241"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249541"
                              y3="-0.950746"
                              z3="-0.432018"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.972188"
                              y3="-1.439501"
                              z3="-0.307888"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.913029"
                              y3="-0.52818"
                              z3="-0.193356"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.14319"
                              y3="0.856862"
                              z3="-0.199822"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.468914"
                              y3="1.325397"
                              z3="-0.33182"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.503378"
                              y3="0.435431"
                              z3="-0.44642"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.77132"
                              y3="-2.503527"
                              z3="-0.293234"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.022881"
                              y3="1.720941"
                              z3="-0.0667"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.6505"
                              y3="2.393685"
                              z3="-0.340191"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.520384"
                              y3="0.792004"
                              z3="-0.548127"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.239375"
                              y3="1.228417"
                              z3="0.068487"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.416438"
                              y3="-0.1709"
                              z3="0.073695"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.185523"
                              y3="2.792963"
                              z3="-0.071303"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.100586"
                              y3="1.874531"
                              z3="0.176308"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.384994"
                              y3="-0.980173"
                              z3="-0.07161"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55116"
                              y3="-1.994654"
                              z3="0.003483"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077441"
                              y3="-1.643544"
                              z3="-0.521156"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584962"
                              y3="-3.763549"
                              z3="0.184701"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796436"
                              y3="-4.112319"
                              z3="1.054564"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.95886"
                              y3="-4.382057"
                              z3="-0.448075"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.822941"
                              y3="-0.801331"
                              z3="2.987333"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.814148"
                              y3="-0.860835"
                              z3="4.134166"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.799363"
                              y3="-0.933199"
                              z3="5.593004"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.690142"
                              y3="-0.450687"
                              z3="5.994696"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.782802"
                              y3="-1.975543"
                              z3="5.910664"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.086512"
                              y3="-0.427626"
                              z3="5.976845"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585044"
                              y3="-0.776485"
                              z3="0.200196"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.292399"
                              y3="-0.142133"
                              z3="0.353855"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248734"
                              y3="-0.951157"
                              z3="-0.429954"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971257"
                              y3="-1.439932"
                              z3="-0.307239"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912054"
                              y3="-0.528636"
                              z3="-0.192922"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.142298"
                              y3="0.856402"
                              z3="-0.198216"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.468158"
                              y3="1.324962"
                              z3="-0.328787"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502664"
                              y3="0.435021"
                              z3="-0.443153"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770314"
                              y3="-2.503955"
                              z3="-0.293518"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.021945"
                              y3="1.720451"
                              z3="-0.065417"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.649807"
                              y3="2.393247"
                              z3="-0.336255"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519775"
                              y3="0.791609"
                              z3="-0.543756"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.240439"
                              y3="1.227901"
                              z3="0.068475"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.417535"
                              y3="-0.171403"
                              z3="0.072706"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.184656"
                              y3="2.792467"
                              z3="-0.069171"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.101694"
                              y3="1.873992"
                              z3="0.176102"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.386075"
                              y3="-0.980639"
                              z3="-0.072549"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552299"
                              y3="-1.995153"
                              z3="0.001868"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076672"
                              y3="-1.643936"
                              z3="-0.518896"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585894"
                              y3="-3.764229"
                              z3="0.181899"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796578"
                              y3="-4.113854"
                              z3="1.051611"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959812"
                              y3="-4.382441"
                              z3="-0.451151"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.818206"
                              y3="-0.802277"
                              z3="2.985882"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81021"
                              y3="-0.860202"
                              z3="4.132802"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.796357"
                              y3="-0.93062"
                              z3="5.591744"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.687666"
                              y3="-0.44808"
                              z3="5.992224"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.779417"
                              y3="-1.972536"
                              z3="5.910782"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.088987"
                              y3="-0.424052"
                              z3="5.975498"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.586242"
                              y3="-0.777042"
                              z3="0.198393"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.293745"
                              y3="-0.142666"
                              z3="0.351274"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24896"
                              y3="-0.951033"
                              z3="-0.430448"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971515"
                              y3="-1.439794"
                              z3="-0.307335"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912327"
                              y3="-0.528481"
                              z3="-0.193034"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.142552"
                              y3="0.856559"
                              z3="-0.198748"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.468375"
                              y3="1.325104"
                              z3="-0.329721"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502867"
                              y3="0.435147"
                              z3="-0.444063"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770589"
                              y3="-2.503818"
                              z3="-0.29329"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.022213"
                              y3="1.720631"
                              z3="-0.065929"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.650008"
                              y3="2.393394"
                              z3="-0.337502"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519948"
                              y3="0.791726"
                              z3="-0.544969"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.240141"
                              y3="1.228101"
                              z3="0.068356"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.417236"
                              y3="-0.171206"
                              z3="0.072946"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.184909"
                              y3="2.792649"
                              z3="-0.069988"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.101383"
                              y3="1.874207"
                              z3="0.175997"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.385784"
                              y3="-0.980466"
                              z3="-0.072262"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552003"
                              y3="-1.994958"
                              z3="0.002405"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076884"
                              y3="-1.643826"
                              z3="-0.519383"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585609"
                              y3="-3.763981"
                              z3="0.182893"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796615"
                              y3="-4.113287"
                              z3="1.052659"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959448"
                              y3="-4.382342"
                              z3="-0.450062"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.819801"
                              y3="-0.801906"
                              z3="2.986281"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811457"
                              y3="-0.860399"
                              z3="4.13317"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.797143"
                              y3="-0.931544"
                              z3="5.592061"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.688217"
                              y3="-0.449016"
                              z3="5.993084"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.780312"
                              y3="-1.97362"
                              z3="5.910579"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.088435"
                              y3="-0.42535"
                              z3="5.975776"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585916"
                              y3="-0.77682"
                              z3="0.198873"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.293367"
                              y3="-0.142428"
                              z3="0.351928"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24979"
                              y3="-0.95055"
                              z3="-0.432021"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.972458"
                              y3="-1.439257"
                              z3="-0.307481"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.913296"
                              y3="-0.527883"
                              z3="-0.193363"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.143434"
                              y3="0.857155"
                              z3="-0.20065"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.469134"
                              y3="1.32564"
                              z3="-0.333047"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.503601"
                              y3="0.435625"
                              z3="-0.447239"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.771611"
                              y3="-2.503278"
                              z3="-0.292193"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.023126"
                              y3="1.721294"
                              z3="-0.067875"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.650699"
                              y3="2.39393"
                              z3="-0.342027"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.520589"
                              y3="0.792159"
                              z3="-0.549235"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.239109"
                              y3="1.228832"
                              z3="0.067723"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.416172"
                              y3="-0.170494"
                              z3="0.073669"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.185751"
                              y3="2.793316"
                              z3="-0.073081"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.100314"
                              y3="1.874998"
                              z3="0.175277"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.384717"
                              y3="-0.979826"
                              z3="-0.071222"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.550888"
                              y3="-1.994262"
                              z3="0.004408"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077691"
                              y3="-1.643385"
                              z3="-0.520844"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584752"
                              y3="-3.763061"
                              z3="0.186508"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.797176"
                              y3="-4.1112"
                              z3="1.056394"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.958176"
                              y3="-4.381906"
                              z3="-0.446214"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.825906"
                              y3="-0.800528"
                              z3="2.987725"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81595"
                              y3="-0.861168"
                              z3="4.134486"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.7997"
                              y3="-0.934971"
                              z3="5.593232"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.689835"
                              y3="-0.452423"
                              z3="5.996319"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.783317"
                              y3="-1.977635"
                              z3="5.90985"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.086817"
                              y3="-0.430202"
                              z3="5.976655"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.584757"
                              y3="-0.776033"
                              z3="0.200424"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.292076"
                              y3="-0.141642"
                              z3="0.354099"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.250333"
                              y3="-0.950224"
                              z3="-0.43291"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.973075"
                              y3="-1.438904"
                              z3="-0.307468"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.913923"
                              y3="-0.527504"
                              z3="-0.19353"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.143993"
                              y3="0.857544"
                              z3="-0.201877"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.469611"
                              y3="1.325997"
                              z3="-0.335177"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.504071"
                              y3="0.43595"
                              z3="-0.449205"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772287"
                              y3="-2.502927"
                              z3="-0.291347"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.023688"
                              y3="1.721723"
                              z3="-0.069186"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.651127"
                              y3="2.394289"
                              z3="-0.344976"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.520996"
                              y3="0.792465"
                              z3="-0.551896"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.238469"
                              y3="1.229297"
                              z3="0.067251"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.415505"
                              y3="-0.170036"
                              z3="0.074115"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.186259"
                              y3="2.79375"
                              z3="-0.075166"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.099667"
                              y3="1.875491"
                              z3="0.174715"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.384038"
                              y3="-0.979419"
                              z3="-0.070513"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55018"
                              y3="-1.993816"
                              z3="0.005742"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078225"
                              y3="-1.643085"
                              z3="-0.521614"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584244"
                              y3="-3.76245"
                              z3="0.188874"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.797665"
                              y3="-4.109804"
                              z3="1.058831"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.957438"
                              y3="-4.381579"
                              z3="-0.44371"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.830024"
                              y3="-0.799616"
                              z3="2.9886"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.818895"
                              y3="-0.861665"
                              z3="4.135278"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.801219"
                              y3="-0.937237"
                              z3="5.593909"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.690663"
                              y3="-0.454653"
                              z3="5.998471"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.785127"
                              y3="-1.980284"
                              z3="5.909267"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.085973"
                              y3="-0.433441"
                              z3="5.977051"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.584031"
                              y3="-0.775522"
                              z3="0.201369"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.291246"
                              y3="-0.141098"
                              z3="0.355379"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.25086"
                              y3="-0.949916"
                              z3="-0.433827"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.973674"
                              y3="-1.438574"
                              z3="-0.307524"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.914529"
                              y3="-0.52715"
                              z3="-0.193697"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.14453"
                              y3="0.857898"
                              z3="-0.202987"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.470065"
                              y3="1.326325"
                              z3="-0.337144"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.504522"
                              y3="0.436255"
                              z3="-0.451086"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772946"
                              y3="-2.502598"
                              z3="-0.290657"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.024228"
                              y3="1.722105"
                              z3="-0.070334"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.65153"
                              y3="2.394618"
                              z3="-0.347672"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.521385"
                              y3="0.792755"
                              z3="-0.554446"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.237851"
                              y3="1.229706"
                              z3="0.066876"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.414852"
                              y3="-0.169642"
                              z3="0.074536"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.186741"
                              y3="2.794136"
                              z3="-0.077003"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.099038"
                              y3="1.875921"
                              z3="0.174272"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.383371"
                              y3="-0.979052"
                              z3="-0.06987"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.549478"
                              y3="-1.993419"
                              z3="0.006949"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078745"
                              y3="-1.642795"
                              z3="-0.522474"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583777"
                              y3="-3.761899"
                              z3="0.191025"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.7981"
                              y3="-4.108565"
                              z3="1.061034"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.956781"
                              y3="-4.381253"
                              z3="-0.441449"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.833923"
                              y3="-0.798785"
                              z3="2.989464"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.821691"
                              y3="-0.862118"
                              z3="4.13606"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.80269"
                              y3="-0.939273"
                              z3="5.594595"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.691483"
                              y3="-0.456606"
                              z3="6.000482"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.786918"
                              y3="-1.982662"
                              z3="5.908832"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.085142"
                              y3="-0.436394"
                              z3="5.977453"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.583324"
                              y3="-0.775091"
                              z3="0.202238"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.290472"
                              y3="-0.140681"
                              z3="0.356632"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.251096"
                              y3="-0.949777"
                              z3="-0.43425"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.973946"
                              y3="-1.43843"
                              z3="-0.307555"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.914805"
                              y3="-0.526998"
                              z3="-0.193772"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.144772"
                              y3="0.858055"
                              z3="-0.203491"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.470271"
                              y3="1.326473"
                              z3="-0.338042"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.504724"
                              y3="0.436394"
                              z3="-0.451944"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773245"
                              y3="-2.502455"
                              z3="-0.290351"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.024474"
                              y3="1.722275"
                              z3="-0.070847"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.651711"
                              y3="2.394768"
                              z3="-0.348898"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.521558"
                              y3="0.792889"
                              z3="-0.555604"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.237567"
                              y3="1.229889"
                              z3="0.066721"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.414553"
                              y3="-0.169462"
                              z3="0.074748"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.186962"
                              y3="2.794308"
                              z3="-0.077829"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.09875"
                              y3="1.876114"
                              z3="0.174092"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.383067"
                              y3="-0.978891"
                              z3="-0.069565"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.549163"
                              y3="-1.993242"
                              z3="0.007501"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078977"
                              y3="-1.642663"
                              z3="-0.522869"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583546"
                              y3="-3.761649"
                              z3="0.192002"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.79833"
                              y3="-4.107988"
                              z3="1.062029"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.956424"
                              y3="-4.381122"
                              z3="-0.440434"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.835722"
                              y3="-0.798416"
                              z3="2.989846"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.822987"
                              y3="-0.862315"
                              z3="4.136405"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.803365"
                              y3="-0.940187"
                              z3="5.594893"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.691842"
                              y3="-0.457469"
                              z3="6.001411"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.787749"
                              y3="-1.983733"
                              z3="5.908613"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.084775"
                              y3="-0.437743"
                              z3="5.977605"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.583001"
                              y3="-0.774898"
                              z3="0.20264"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.290098"
                              y3="-0.14048"
                              z3="0.35722"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.251641"
                              y3="-0.94947"
                              z3="-0.435282"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.974572"
                              y3="-1.438111"
                              z3="-0.307691"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.91544"
                              y3="-0.526664"
                              z3="-0.193956"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.145331"
                              y3="0.858392"
                              z3="-0.204592"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.470739"
                              y3="1.326796"
                              z3="-0.340033"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.505187"
                              y3="0.4367"
                              z3="-0.45391"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773937"
                              y3="-2.502137"
                              z3="-0.289762"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.02504"
                              y3="1.722635"
                              z3="-0.071913"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.652122"
                              y3="2.395092"
                              z3="-0.35159"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.521952"
                              y3="0.793187"
                              z3="-0.558259"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.236916"
                              y3="1.230269"
                              z3="0.066458"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.41386"
                              y3="-0.169096"
                              z3="0.075234"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.187468"
                              y3="2.794673"
                              z3="-0.079558"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.098086"
                              y3="1.876511"
                              z3="0.17381"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.382364"
                              y3="-0.978551"
                              z3="-0.068901"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.548422"
                              y3="-1.992873"
                              z3="0.008688"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.079514"
                              y3="-1.642368"
                              z3="-0.523893"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583019"
                              y3="-3.761125"
                              z3="0.194098"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798799"
                              y3="-4.106778"
                              z3="1.064152"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.955632"
                              y3="-4.380824"
                              z3="-0.438271"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839783"
                              y3="-0.797582"
                              z3="2.990745"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.825911"
                              y3="-0.862722"
                              z3="4.137221"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.80494"
                              y3="-0.942139"
                              z3="5.595606"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.692719"
                              y3="-0.459267"
                              z3="6.003464"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.789714"
                              y3="-1.986021"
                              z3="5.908223"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.083889"
                              y3="-0.440672"
                              z3="5.9780"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.582251"
                              y3="-0.774503"
                              z3="0.203559"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.289265"
                              y3="-0.14011"
                              z3="0.35863"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.251692"
                              y3="-0.949448"
                              z3="-0.435435"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.974632"
                              y3="-1.438092"
                              z3="-0.307765"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.915503"
                              y3="-0.526648"
                              z3="-0.193989"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.145386"
                              y3="0.858409"
                              z3="-0.204664"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.470785"
                              y3="1.326816"
                              z3="-0.34019"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.505231"
                              y3="0.436722"
                              z3="-0.454106"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.774003"
                              y3="-2.502119"
                              z3="-0.289804"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.025097"
                              y3="1.722648"
                              z3="-0.071943"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.652164"
                              y3="2.395113"
                              z3="-0.351781"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.521989"
                              y3="0.793213"
                              z3="-0.558519"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.236849"
                              y3="1.230279"
                              z3="0.066503"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.413791"
                              y3="-0.169085"
                              z3="0.075318"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.187518"
                              y3="2.794687"
                              z3="-0.079617"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.098018"
                              y3="1.876518"
                              z3="0.173886"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.382294"
                              y3="-0.978538"
                              z3="-0.068851"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.548349"
                              y3="-1.992859"
                              z3="0.008756"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.079563"
                              y3="-1.642343"
                              z3="-0.524074"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.582959"
                              y3="-3.761102"
                              z3="0.194188"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798722"
                              y3="-4.10673"
                              z3="1.064257"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.95562"
                              y3="-4.380802"
                              z3="-0.438155"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.840062"
                              y3="-0.79756"
                              z3="2.990834"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.826158"
                              y3="-0.862747"
                              z3="4.137308"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.805139"
                              y3="-0.942227"
                              z3="5.595689"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.692877"
                              y3="-0.459325"
                              z3="6.0036"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.789956"
                              y3="-1.98612"
                              z3="5.908266"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.083727"
                              y3="-0.44082"
                              z3="5.978071"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.582175"
                              y3="-0.774498"
                              z3="0.203682"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.28917"
                              y3="-0.1401"
                              z3="0.35881"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.257519"
                              y3="-0.947273"
                              z3="-0.450139"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.981481"
                              y3="-1.436391"
                              z3="-0.313454"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.922541"
                              y3="-0.525271"
                              z3="-0.195718"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.151522"
                              y3="0.859629"
                              z3="-0.210614"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.475672"
                              y3="1.328622"
                              z3="-0.355285"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.510007"
                              y3="0.438926"
                              z3="-0.473757"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781619"
                              y3="-2.500521"
                              z3="-0.291788"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.031299"
                              y3="1.723246"
                              z3="-0.072941"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.656275"
                              y3="2.397009"
                              z3="-0.370482"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525823"
                              y3="0.795868"
                              z3="-0.585496"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.229731"
                              y3="1.230229"
                              z3="0.073146"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.406493"
                              y3="-0.169917"
                              z3="0.083717"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.192877"
                              y3="2.795387"
                              z3="-0.083429"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.090873"
                              y3="1.876014"
                              z3="0.183847"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.37488"
                              y3="-0.978349"
                              z3="-0.062715"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.540321"
                              y3="-1.992831"
                              z3="0.014963"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.085257"
                              y3="-1.639857"
                              z3="-0.542178"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.576337"
                              y3="-3.76042"
                              z3="0.197816"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796165"
                              y3="-4.105926"
                              z3="1.066769"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.94999"
                              y3="-4.377377"
                              z3="-0.436316"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.88673"
                              y3="-0.795289"
                              z3="3.001371"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.85865"
                              y3="-0.863821"
                              z3="4.147362"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.822591"
                              y3="-0.947168"
                              z3="5.605114"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.702701"
                              y3="-0.459191"
                              z3="6.023333"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.811499"
                              y3="-1.991856"
                              z3="5.915024"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.073559"
                              y3="-0.452868"
                              z3="5.979468"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.573676"
                              y3="-0.775349"
                              z3="0.21441"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.279662"
                              y3="-0.142009"
                              z3="0.378248"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.256069"
                              y3="-0.947912"
                              z3="-0.446459"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.979794"
                              y3="-1.437045"
                              z3="-0.312461"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.92068"
                              y3="-0.525958"
                              z3="-0.195386"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.14975"
                              y3="0.859186"
                              z3="-0.208855"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.474279"
                              y3="1.328057"
                              z3="-0.350739"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.508729"
                              y3="0.438331"
                              z3="-0.468121"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.779843"
                              y3="-2.501178"
                              z3="-0.292219"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.02945"
                              y3="1.723022"
                              z3="-0.072558"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.655065"
                              y3="2.396427"
                              z3="-0.364526"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.524811"
                              y3="0.795241"
                              z3="-0.577548"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.231646"
                              y3="1.230195"
                              z3="0.071162"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.408124"
                              y3="-0.169377"
                              z3="0.081423"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.191209"
                              y3="2.795136"
                              z3="-0.082179"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.092749"
                              y3="1.876099"
                              z3="0.180716"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.376495"
                              y3="-0.978388"
                              z3="-0.064356"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.542123"
                              y3="-1.992812"
                              z3="0.013389"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.083918"
                              y3="-1.640516"
                              z3="-0.537894"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.577882"
                              y3="-3.761016"
                              z3="0.196815"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799509"
                              y3="-4.106645"
                              z3="1.065388"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.949036"
                              y3="-4.37906"
                              z3="-0.437969"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.876901"
                              y3="-0.795711"
                              z3="2.998743"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.852032"
                              y3="-0.862995"
                              z3="4.144906"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.817578"
                              y3="-0.945347"
                              z3="5.602873"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.698674"
                              y3="-0.458183"
                              z3="6.020001"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.805404"
                              y3="-1.989852"
                              z3="5.913416"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.077636"
                              y3="-0.449628"
                              z3="5.977706"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.575848"
                              y3="-0.77514"
                              z3="0.211367"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.28208"
                              y3="-0.141685"
                              z3="0.37364"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.257384"
                              y3="-0.947444"
                              z3="-0.450553"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.981348"
                              y3="-1.436723"
                              z3="-0.314826"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.922289"
                              y3="-0.525772"
                              z3="-0.196258"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.151162"
                              y3="0.85937"
                              z3="-0.210079"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.475436"
                              y3="1.328411"
                              z3="-0.353771"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.509846"
                              y3="0.438822"
                              z3="-0.472535"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781556"
                              y3="-2.500878"
                              z3="-0.294323"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.030909"
                              y3="1.72303"
                              z3="-0.07221"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.656065"
                              y3="2.396802"
                              z3="-0.367782"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.525738"
                              y3="0.795861"
                              z3="-0.583309"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.229966"
                              y3="1.230036"
                              z3="0.073147"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.406432"
                              y3="-0.16957"
                              z3="0.0835"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.192486"
                              y3="2.795169"
                              z3="-0.081999"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.091054"
                              y3="1.875781"
                              z3="0.183822"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.37473"
                              y3="-0.978398"
                              z3="-0.063307"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.540218"
                              y3="-1.992859"
                              z3="0.014445"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.085181"
                              y3="-1.639949"
                              z3="-0.543114"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.576136"
                              y3="-3.761167"
                              z3="0.197839"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799327"
                              y3="-4.106546"
                              z3="1.066134"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.946828"
                              y3="-4.379115"
                              z3="-0.437388"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.886674"
                              y3="-0.795685"
                              z3="3.000945"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.859461"
                              y3="-0.863146"
                              z3="4.147044"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.822024"
                              y3="-0.94583"
                              z3="5.604928"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.701391"
                              y3="-0.457207"
                              z3="6.024022"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.811006"
                              y3="-1.990435"
                              z3="5.915244"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.07487"
                              y3="-0.451736"
                              z3="5.977946"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.573971"
                              y3="-0.775367"
                              z3="0.213991"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.279901"
                              y3="-0.142212"
                              z3="0.378723"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.251216"
                              y3="-0.949936"
                              z3="-0.429823"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.974008"
                              y3="-1.438919"
                              z3="-0.304675"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.914582"
                              y3="-0.52767"
                              z3="-0.192169"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.144168"
                              y3="0.857318"
                              z3="-0.201574"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.469618"
                              y3="1.326147"
                              z3="-0.33438"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.504471"
                              y3="0.436321"
                              z3="-0.447078"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773539"
                              y3="-2.503003"
                              z3="-0.28783"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.023508"
                              y3="1.721272"
                              z3="-0.07002"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.650764"
                              y3="2.394503"
                              z3="-0.344869"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.521307"
                              y3="0.793123"
                              z3="-0.549395"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.23856"
                              y3="1.228488"
                              z3="0.066016"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.415237"
                              y3="-0.171153"
                              z3="0.073073"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.185609"
                              y3="2.793377"
                              z3="-0.076616"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.100076"
                              y3="1.874451"
                              z3="0.172542"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.383376"
                              y3="-0.980171"
                              z3="-0.069618"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.549411"
                              y3="-1.994625"
                              z3="0.006609"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07938"
                              y3="-1.642629"
                              z3="-0.517579"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585162"
                              y3="-3.76351"
                              z3="0.185737"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.806529"
                              y3="-4.112536"
                              z3="1.052992"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.954192"
                              y3="-4.380182"
                              z3="-0.451532"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.852722"
                              y3="-0.796972"
                              z3="2.989946"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.828719"
                              y3="-0.859577"
                              z3="4.136363"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.795879"
                              y3="-0.93592"
                              z3="5.594638"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.680046"
                              y3="-0.451597"
                              z3="6.008629"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.778926"
                              y3="-1.97925"
                              z3="5.909131"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.096432"
                              y3="-0.434406"
                              z3="5.96887"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.583623"
                              y3="-0.776747"
                              z3="0.198406"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.290997"
                              y3="-0.142951"
                              z3="0.354481"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247521"
                              y3="-0.95158"
                              z3="-0.417211"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969686"
                              y3="-1.440548"
                              z3="-0.29884"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909835"
                              y3="-0.529438"
                              z3="-0.189114"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139837"
                              y3="0.855591"
                              z3="-0.19454"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.466015"
                              y3="1.324394"
                              z3="-0.320572"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50117"
                              y3="0.434621"
                              z3="-0.430505"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768944"
                              y3="-2.504612"
                              z3="-0.285184"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018722"
                              y3="1.719436"
                              z3="-0.066449"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.647415"
                              y3="2.392716"
                              z3="-0.328176"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518548"
                              y3="0.791385"
                              z3="-0.527671"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244069"
                              y3="1.226635"
                              z3="0.063141"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420987"
                              y3="-0.172802"
                              z3="0.067552"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.181174"
                              y3="2.791504"
                              z3="-0.070335"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.105906"
                              y3="1.872533"
                              z3="0.167227"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388767"
                              y3="-0.981773"
                              z3="-0.073333"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555059"
                              y3="-1.996307"
                              z3="0.000706"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075927"
                              y3="-1.644245"
                              z3="-0.502633"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.590934"
                              y3="-3.765966"
                              z3="0.174716"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.809904"
                              y3="-4.118759"
                              z3="1.041088"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959981"
                              y3="-4.381182"
                              z3="-0.464063"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.833155"
                              y3="-0.799155"
                              z3="2.982394"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810527"
                              y3="-0.856792"
                              z3="4.129117"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.779104"
                              y3="-0.926781"
                              z3="5.58778"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.665647"
                              y3="-0.444197"
                              z3="5.99872"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.758217"
                              y3="-1.968626"
                              z3="5.90687"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.110714"
                              y3="-0.419991"
                              z3="5.960763"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589922"
                              y3="-0.77849"
                              z3="0.189172"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298176"
                              y3="-0.14433"
                              z3="0.339658"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249218"
                              y3="-0.950846"
                              z3="-0.422721"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971696"
                              y3="-1.439942"
                              z3="-0.301506"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.911943"
                              y3="-0.528909"
                              z3="-0.190338"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.141654"
                              y3="0.856208"
                              z3="-0.197163"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467536"
                              y3="1.325093"
                              z3="-0.326122"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502611"
                              y3="0.435393"
                              z3="-0.437462"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.771148"
                              y3="-2.504033"
                              z3="-0.286706"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.020668"
                              y3="1.720022"
                              z3="-0.067549"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.648783"
                              y3="2.393437"
                              z3="-0.334828"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519743"
                              y3="0.792253"
                              z3="-0.536876"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.241728"
                              y3="1.227176"
                              z3="0.064658"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.418404"
                              y3="-0.172233"
                              z3="0.070183"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.182939"
                              y3="2.792102"
                              z3="-0.072502"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.103446"
                              y3="1.873049"
                              z3="0.169762"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.386272"
                              y3="-0.981263"
                              z3="-0.071675"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552434"
                              y3="-1.995777"
                              z3="0.002993"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077568"
                              y3="-1.643431"
                              z3="-0.509283"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588664"
                              y3="-3.765206"
                              z3="0.17837"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.808063"
                              y3="-4.11693"
                              z3="1.045081"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.958542"
                              y3="-4.380565"
                              z3="-0.459813"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842076"
                              y3="-0.798398"
                              z3="2.985718"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.818775"
                              y3="-0.857787"
                              z3="4.132349"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.786214"
                              y3="-0.929974"
                              z3="5.59089"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.671473"
                              y3="-0.446326"
                              z3="6.003298"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.767079"
                              y3="-1.972298"
                              z3="5.908478"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.104865"
                              y3="-0.425404"
                              z3="5.963858"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.587134"
                              y3="-0.778131"
                              z3="0.193183"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.294915"
                              y3="-0.144035"
                              z3="0.346001"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249313"
                              y3="-0.950821"
                              z3="-0.423162"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971804"
                              y3="-1.439922"
                              z3="-0.301897"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912067"
                              y3="-0.528882"
                              z3="-0.190546"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.141775"
                              y3="0.85622"
                              z3="-0.197291"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.467648"
                              y3="1.325118"
                              z3="-0.326293"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.502707"
                              y3="0.435428"
                              z3="-0.437773"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.771248"
                              y3="-2.504015"
                              z3="-0.287182"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.020799"
                              y3="1.720013"
                              z3="-0.067501"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.648894"
                              y3="2.393467"
                              z3="-0.334908"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519831"
                              y3="0.792298"
                              z3="-0.537204"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.241596"
                              y3="1.227149"
                              z3="0.0648"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.41828"
                              y3="-0.172264"
                              z3="0.070272"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.183045"
                              y3="2.792094"
                              z3="-0.072373"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.103316"
                              y3="1.873005"
                              z3="0.170043"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.386136"
                              y3="-0.981255"
                              z3="-0.071748"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552304"
                              y3="-1.995765"
                              z3="0.00302"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077653"
                              y3="-1.643402"
                              z3="-0.509863"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588522"
                              y3="-3.765202"
                              z3="0.178565"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.807773"
                              y3="-4.116847"
                              z3="1.045351"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.958554"
                              y3="-4.380598"
                              z3="-0.459504"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842471"
                              y3="-0.798377"
                              z3="2.985889"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81924"
                              y3="-0.85775"
                              z3="4.13252"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.786666"
                              y3="-0.930002"
                              z3="5.591057"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.671857"
                              y3="-0.446285"
                              z3="6.003514"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.767621"
                              y3="-1.972334"
                              z3="5.908594"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.104472"
                              y3="-0.425545"
                              z3="5.964029"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.586997"
                              y3="-0.778156"
                              z3="0.193372"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.29477"
                              y3="-0.144125"
                              z3="0.346497"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247197"
                              y3="-0.951541"
                              z3="-0.414398"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969317"
                              y3="-1.440547"
                              z3="-0.296769"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909334"
                              y3="-0.529434"
                              z3="-0.188322"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13918"
                              y3="0.855658"
                              z3="-0.194243"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46544"
                              y3="1.324464"
                              z3="-0.319491"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500738"
                              y3="0.434701"
                              z3="-0.428162"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768636"
                              y3="-2.504625"
                              z3="-0.282756"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017964"
                              y3="1.719563"
                              z3="-0.067536"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646784"
                              y3="2.392802"
                              z3="-0.327501"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51816"
                              y3="0.791497"
                              z3="-0.524734"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244816"
                              y3="1.226785"
                              z3="0.061416"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421519"
                              y3="-0.1726"
                              z3="0.066403"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.180334"
                              y3="2.791627"
                              z3="-0.071955"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106738"
                              y3="1.872714"
                              z3="0.164499"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389197"
                              y3="-0.981709"
                              z3="-0.073372"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555547"
                              y3="-1.996225"
                              z3="0.000725"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07573"
                              y3="-1.644188"
                              z3="-0.498864"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.592291"
                              y3="-3.765856"
                              z3="0.175063"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81233"
                              y3="-4.118687"
                              z3="1.041175"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961095"
                              y3="-4.380734"
                              z3="-0.4642"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.833288"
                              y3="-0.798207"
                              z3="2.981447"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809274"
                              y3="-0.856676"
                              z3="4.128107"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.775922"
                              y3="-0.927506"
                              z3="5.586685"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.661904"
                              y3="-0.445126"
                              z3="5.999061"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.754694"
                              y3="-1.969534"
                              z3="5.905163"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.114409"
                              y3="-0.420968"
                              z3="5.958839"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590553"
                              y3="-0.778361"
                              z3="0.187373"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298905"
                              y3="-0.144042"
                              z3="0.336622"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245561"
                              y3="-0.952099"
                              z3="-0.407902"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967379"
                              y3="-1.440994"
                              z3="-0.293213"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907251"
                              y3="-0.529797"
                              z3="-0.186906"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137274"
                              y3="0.855262"
                              z3="-0.192002"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46386"
                              y3="1.323959"
                              z3="-0.314262"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499292"
                              y3="0.434115"
                              z3="-0.420843"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766546"
                              y3="-2.505045"
                              z3="-0.279855"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01588"
                              y3="1.719237"
                              z3="-0.067538"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645334"
                              y3="2.392275"
                              z3="-0.321687"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516963"
                              y3="0.790817"
                              z3="-0.515127"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247227"
                              y3="1.226552"
                              z3="0.058668"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424037"
                              y3="-0.1728"
                              z3="0.063208"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178366"
                              y3="2.791288"
                              z3="-0.071411"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109297"
                              y3="1.872546"
                              z3="0.160114"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39155"
                              y3="-0.981957"
                              z3="-0.074907"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558096"
                              y3="-1.996448"
                              z3="-0.001074"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.0742"
                              y3="-1.644808"
                              z3="-0.490646"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594872"
                              y3="-3.766247"
                              z3="0.172722"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.815257"
                              y3="-4.119599"
                              z3="1.03853"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962907"
                              y3="-4.38106"
                              z3="-0.467066"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.827252"
                              y3="-0.798077"
                              z3="2.978184"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.802272"
                              y3="-0.855894"
                              z3="4.124856"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767751"
                              y3="-0.925765"
                              z3="5.583459"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.654014"
                              y3="-0.444195"
                              z3="5.996157"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745021"
                              y3="-1.967551"
                              z3="5.90261"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.122222"
                              y3="-0.417893"
                              z3="5.954622"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593342"
                              y3="-0.778528"
                              z3="0.182441"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302084"
                              y3="-0.144048"
                              z3="0.329143"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246183"
                              y3="-0.951857"
                              z3="-0.410146"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968111"
                              y3="-1.440779"
                              z3="-0.294343"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908037"
                              y3="-0.529603"
                              z3="-0.187403"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137993"
                              y3="0.855478"
                              z3="-0.192997"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464468"
                              y3="1.324194"
                              z3="-0.316402"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499849"
                              y3="0.434366"
                              z3="-0.423591"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767328"
                              y3="-2.504839"
                              z3="-0.280587"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016658"
                              y3="1.719441"
                              z3="-0.067876"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.6459"
                              y3="2.392519"
                              z3="-0.324205"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517431"
                              y3="0.79109"
                              z3="-0.518746"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246332"
                              y3="1.226746"
                              z3="0.059373"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423107"
                              y3="-0.172614"
                              z3="0.064298"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179103"
                              y3="2.791497"
                              z3="-0.072111"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108358"
                              y3="1.872729"
                              z3="0.161284"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390674"
                              y3="-0.981777"
                              z3="-0.074278"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557158"
                              y3="-1.996266"
                              z3="-0.000268"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074784"
                              y3="-1.644552"
                              z3="-0.493387"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59394"
                              y3="-3.765978"
                              z3="0.173962"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814168"
                              y3="-4.119014"
                              z3="1.039933"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962257"
                              y3="-4.380925"
                              z3="-0.465526"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.830027"
                              y3="-0.797702"
                              z3="2.979475"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805126"
                              y3="-0.856135"
                              z3="4.12612"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.770687"
                              y3="-0.926877"
                              z3="5.584686"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.656675"
                              y3="-0.445052"
                              z3="5.997662"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.748553"
                              y3="-1.968854"
                              z3="5.903224"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.119558"
                              y3="-0.419729"
                              z3="5.956163"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592318"
                              y3="-0.778367"
                              z3="0.184179"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300873"
                              y3="-0.143896"
                              z3="0.331784"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246424"
                              y3="-0.951742"
                              z3="-0.410857"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968383"
                              y3="-1.440641"
                              z3="-0.294631"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908333"
                              y3="-0.529445"
                              z3="-0.187608"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138281"
                              y3="0.855635"
                              z3="-0.193559"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464729"
                              y3="1.324326"
                              z3="-0.317402"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500085"
                              y3="0.43448"
                              z3="-0.424657"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767604"
                              y3="-2.504698"
                              z3="-0.280593"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016971"
                              y3="1.719614"
                              z3="-0.068338"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646158"
                              y3="2.39265"
                              z3="-0.32547"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517645"
                              y3="0.791184"
                              z3="-0.520128"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24599"
                              y3="1.226945"
                              z3="0.059324"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422771"
                              y3="-0.172413"
                              z3="0.064591"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179412"
                              y3="2.79167"
                              z3="-0.072843"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107999"
                              y3="1.872946"
                              z3="0.161286"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39035"
                              y3="-0.981595"
                              z3="-0.074023"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556829"
                              y3="-1.996068"
                              z3="0.000205"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075006"
                              y3="-1.644451"
                              z3="-0.494148"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593542"
                              y3="-3.765748"
                              z3="0.174899"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.813841"
                              y3="-4.118474"
                              z3="1.040975"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961817"
                              y3="-4.380924"
                              z3="-0.464391"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.831691"
                              y3="-0.797224"
                              z3="2.980009"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806514"
                              y3="-0.856235"
                              z3="4.126618"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771704"
                              y3="-0.92777"
                              z3="5.585137"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.657416"
                              y3="-0.445873"
                              z3="5.998611"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.749838"
                              y3="-1.969917"
                              z3="5.903118"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.118805"
                              y3="-0.421115"
                              z3="5.956637"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591953"
                              y3="-0.77817"
                              z3="0.184761"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30043"
                              y3="-0.143703"
                              z3="0.332752"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245794"
                              y3="-0.95204"
                              z3="-0.409015"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967654"
                              y3="-1.440934"
                              z3="-0.293895"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907568"
                              y3="-0.529739"
                              z3="-0.187205"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137581"
                              y3="0.855334"
                              z3="-0.192396"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46414"
                              y3="1.324022"
                              z3="-0.315125"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499528"
                              y3="0.434179"
                              z3="-0.42204"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766816"
                              y3="-2.504986"
                              z3="-0.280458"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016232"
                              y3="1.7193"
                              z3="-0.067597"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645619"
                              y3="2.392341"
                              z3="-0.322615"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51717"
                              y3="0.790879"
                              z3="-0.516652"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246839"
                              y3="1.226624"
                              z3="0.059044"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42366"
                              y3="-0.172721"
                              z3="0.063712"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17872"
                              y3="2.791349"
                              z3="-0.071561"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108889"
                              y3="1.872615"
                              z3="0.160729"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391205"
                              y3="-0.981882"
                              z3="-0.074707"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557728"
                              y3="-1.996378"
                              z3="-0.000907"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074404"
                              y3="-1.644747"
                              z3="-0.492024"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594362"
                              y3="-3.766177"
                              z3="0.173033"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814336"
                              y3="-4.119423"
                              z3="1.038978"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962553"
                              y3="-4.381165"
                              z3="-0.46649"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.828305"
                              y3="-0.797892"
                              z3="2.978847"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.803526"
                              y3="-0.855863"
                              z3="4.125518"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.76914"
                              y3="-0.926091"
                              z3="5.584113"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.655282"
                              y3="-0.444389"
                              z3="5.996889"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.746715"
                              y3="-1.967944"
                              z3="5.903015"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.120935"
                              y3="-0.418552"
                              z3="5.955447"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592927"
                              y3="-0.77849"
                              z3="0.183231"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301543"
                              y3="-0.143987"
                              z3="0.330407"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246478"
                              y3="-0.951684"
                              z3="-0.410693"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968433"
                              y3="-1.440557"
                              z3="-0.294382"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908381"
                              y3="-0.529336"
                              z3="-0.187573"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138329"
                              y3="0.855741"
                              z3="-0.193813"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46478"
                              y3="1.324404"
                              z3="-0.31774"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500139"
                              y3="0.434534"
                              z3="-0.424789"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767652"
                              y3="-2.50461"
                              z3="-0.280116"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017015"
                              y3="1.719744"
                              z3="-0.06878"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64621"
                              y3="2.392725"
                              z3="-0.326035"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517702"
                              y3="0.791217"
                              z3="-0.520327"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24595"
                              y3="1.227101"
                              z3="0.058967"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422737"
                              y3="-0.17226"
                              z3="0.064505"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179456"
                              y3="2.791798"
                              z3="-0.0735"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107966"
                              y3="1.87312"
                              z3="0.160789"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390307"
                              y3="-0.981462"
                              z3="-0.073913"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556793"
                              y3="-1.995921"
                              z3="0.0005"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075062"
                              y3="-1.644412"
                              z3="-0.493823"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.5935"
                              y3="-3.765584"
                              z3="0.175536"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814144"
                              y3="-4.118089"
                              z3="1.041608"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961528"
                              y3="-4.380924"
                              z3="-0.46374"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.832799"
                              y3="-0.796814"
                              z3="2.980074"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807113"
                              y3="-0.856276"
                              z3="4.126648"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771631"
                              y3="-0.928413"
                              z3="5.585122"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.657045"
                              y3="-0.446491"
                              z3="5.99921"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.749841"
                              y3="-1.970691"
                              z3="5.902675"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.119163"
                              y3="-0.422095"
                              z3="5.9564"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591922"
                              y3="-0.778003"
                              z3="0.184722"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300374"
                              y3="-0.143517"
                              z3="0.332742"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246968"
                              y3="-0.951414"
                              z3="-0.411739"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968988"
                              y3="-1.440267"
                              z3="-0.294604"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908952"
                              y3="-0.529026"
                              z3="-0.187795"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138849"
                              y3="0.856052"
                              z3="-0.194847"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465231"
                              y3="1.324692"
                              z3="-0.319608"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500574"
                              y3="0.434801"
                              z3="-0.426665"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76825"
                              y3="-2.504322"
                              z3="-0.279696"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017553"
                              y3="1.720079"
                              z3="-0.069737"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646623"
                              y3="2.393014"
                              z3="-0.328526"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518083"
                              y3="0.79147"
                              z3="-0.522838"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.245343"
                              y3="1.227464"
                              z3="0.058786"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422114"
                              y3="-0.171905"
                              z3="0.065027"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179953"
                              y3="2.792136"
                              z3="-0.075051"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107338"
                              y3="1.873504"
                              z3="0.160634"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389685"
                              y3="-0.981135"
                              z3="-0.073319"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556142"
                              y3="-1.995566"
                              z3="0.001566"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075536"
                              y3="-1.644158"
                              z3="-0.494878"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.592927"
                              y3="-3.765134"
                              z3="0.177429"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814153"
                              y3="-4.117063"
                              z3="1.043585"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96082"
                              y3="-4.380731"
                              z3="-0.461677"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.836255"
                              y3="-0.795974"
                              z3="2.980899"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809727"
                              y3="-0.856597"
                              z3="4.127393"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.773244"
                              y3="-0.930195"
                              z3="5.585769"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.658052"
                              y3="-0.448103"
                              z3="6.000952"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.751917"
                              y3="-1.972795"
                              z3="5.902292"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.118139"
                              y3="-0.424818"
                              z3="5.95691"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591242"
                              y3="-0.77762"
                              z3="0.185731"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299589"
                              y3="-0.143144"
                              z3="0.334282"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246843"
                              y3="-0.951475"
                              z3="-0.411393"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968844"
                              y3="-1.44033"
                              z3="-0.294472"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908802"
                              y3="-0.529093"
                              z3="-0.187711"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13871"
                              y3="0.855986"
                              z3="-0.194596"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465112"
                              y3="1.324627"
                              z3="-0.319144"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500463"
                              y3="0.434739"
                              z3="-0.426154"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768096"
                              y3="-2.504383"
                              z3="-0.279693"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017404"
                              y3="1.720006"
                              z3="-0.069553"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646514"
                              y3="2.392948"
                              z3="-0.327941"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517987"
                              y3="0.791409"
                              z3="-0.522168"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24551"
                              y3="1.227387"
                              z3="0.058767"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422287"
                              y3="-0.171981"
                              z3="0.064872"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179813"
                              y3="2.792062"
                              z3="-0.07475"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107514"
                              y3="1.873421"
                              z3="0.160574"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389853"
                              y3="-0.981202"
                              z3="-0.073453"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556318"
                              y3="-1.99564"
                              z3="0.001324"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075417"
                              y3="-1.644217"
                              z3="-0.494493"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593102"
                              y3="-3.765232"
                              z3="0.1770"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814226"
                              y3="-4.117291"
                              z3="1.043129"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961006"
                              y3="-4.380772"
                              z3="-0.462156"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.835461"
                              y3="-0.796129"
                              z3="2.980672"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809081"
                              y3="-0.856517"
                              z3="4.127183"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.77276"
                              y3="-0.929815"
                              z3="5.585579"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.657687"
                              y3="-0.447774"
                              z3="6.000562"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.75131"
                              y3="-1.972345"
                              z3="5.902318"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.118501"
                              y3="-0.424227"
                              z3="5.95672"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591433"
                              y3="-0.777703"
                              z3="0.185446"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299809"
                              y3="-0.143215"
                              z3="0.333805"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24752"
                              y3="-0.95114"
                              z3="-0.413139"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969623"
                              y3="-1.439995"
                              z3="-0.295075"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909609"
                              y3="-0.528751"
                              z3="-0.188078"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139442"
                              y3="0.856335"
                              z3="-0.195858"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465733"
                              y3="1.324974"
                              z3="-0.321558"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.501057"
                              y3="0.435078"
                              z3="-0.428811"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768943"
                              y3="-2.504054"
                              z3="-0.279587"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018168"
                              y3="1.720369"
                              z3="-0.070483"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.647078"
                              y3="2.393299"
                              z3="-0.331031"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518498"
                              y3="0.791749"
                              z3="-0.525703"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244639"
                              y3="1.227758"
                              z3="0.058896"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421376"
                              y3="-0.171623"
                              z3="0.065729"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.180519"
                              y3="2.792431"
                              z3="-0.076317"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106613"
                              y3="1.873803"
                              z3="0.160907"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388958"
                              y3="-0.980864"
                              z3="-0.072686"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555374"
                              y3="-1.995278"
                              z3="0.0026"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076072"
                              y3="-1.643886"
                              z3="-0.496441"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59225"
                              y3="-3.764742"
                              z3="0.17915"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814028"
                              y3="-4.116163"
                              z3="1.045367"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960052"
                              y3="-4.380534"
                              z3="-0.459825"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839803"
                              y3="-0.795319"
                              z3="2.981832"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812576"
                              y3="-0.856917"
                              z3="4.128258"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.775225"
                              y3="-0.931758"
                              z3="5.586551"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.659434"
                              y3="-0.44939"
                              z3="6.002691"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.754432"
                              y3="-1.974635"
                              z3="5.902196"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.116744"
                              y3="-0.427308"
                              z3="5.957547"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590436"
                              y3="-0.777322"
                              z3="0.186955"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.29866"
                              y3="-0.142872"
                              z3="0.336189"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247397"
                              y3="-0.951195"
                              z3="-0.412761"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96948"
                              y3="-1.440052"
                              z3="-0.294914"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909457"
                              y3="-0.528812"
                              z3="-0.187986"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139298"
                              y3="0.856272"
                              z3="-0.195616"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46561"
                              y3="1.324912"
                              z3="-0.321098"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500944"
                              y3="0.43502"
                              z3="-0.428284"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76879"
                              y3="-2.504109"
                              z3="-0.279544"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018013"
                              y3="1.7203"
                              z3="-0.070329"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646962"
                              y3="2.393236"
                              z3="-0.330467"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518399"
                              y3="0.791694"
                              z3="-0.525016"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244811"
                              y3="1.227686"
                              z3="0.058848"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421554"
                              y3="-0.171694"
                              z3="0.06556"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.18037"
                              y3="2.792361"
                              z3="-0.076062"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106792"
                              y3="1.873726"
                              z3="0.160804"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389128"
                              y3="-0.980928"
                              z3="-0.072819"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555551"
                              y3="-1.995345"
                              z3="0.002368"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075955"
                              y3="-1.643939"
                              z3="-0.496006"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.592444"
                              y3="-3.764832"
                              z3="0.178736"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814131"
                              y3="-4.116377"
                              z3="1.044929"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960291"
                              y3="-4.380541"
                              z3="-0.460291"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.838997"
                              y3="-0.795466"
                              z3="2.981615"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811888"
                              y3="-0.856861"
                              z3="4.128056"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.774706"
                              y3="-0.931408"
                              z3="5.586367"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.659047"
                              y3="-0.449104"
                              z3="6.002291"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.753786"
                              y3="-1.974215"
                              z3="5.902228"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.117129"
                              y3="-0.426739"
                              z3="5.95738"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590631"
                              y3="-0.777403"
                              z3="0.186642"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298896"
                              y3="-0.142943"
                              z3="0.335645"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247505"
                              y3="-0.951141"
                              z3="-0.413048"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969606"
                              y3="-1.4400"
                              z3="-0.295016"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909587"
                              y3="-0.528761"
                              z3="-0.18804"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139415"
                              y3="0.856324"
                              z3="-0.195805"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465707"
                              y3="1.324965"
                              z3="-0.321474"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.501038"
                              y3="0.435074"
                              z3="-0.428709"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768928"
                              y3="-2.504058"
                              z3="-0.279538"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018134"
                              y3="1.720352"
                              z3="-0.070458"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64705"
                              y3="2.39329"
                              z3="-0.330947"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518479"
                              y3="0.79175"
                              z3="-0.525587"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.244672"
                              y3="1.227737"
                              z3="0.058888"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421409"
                              y3="-0.171645"
                              z3="0.065705"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.18048"
                              y3="2.792414"
                              z3="-0.076288"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106648"
                              y3="1.873777"
                              z3="0.160883"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388985"
                              y3="-0.980879"
                              z3="-0.072695"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555399"
                              y3="-1.995294"
                              z3="0.002562"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07606"
                              y3="-1.643885"
                              z3="-0.496333"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.592311"
                              y3="-3.764761"
                              z3="0.179057"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814098"
                              y3="-4.11621"
                              z3="1.045263"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96015"
                              y3="-4.380502"
                              z3="-0.459944"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.83965"
                              y3="-0.795347"
                              z3="2.981799"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812427"
                              y3="-0.856923"
                              z3="4.128228"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.775105"
                              y3="-0.931696"
                              z3="5.586524"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.659338"
                              y3="-0.449333"
                              z3="6.00261"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.754295"
                              y3="-1.974554"
                              z3="5.902227"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.116837"
                              y3="-0.427204"
                              z3="5.957522"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590472"
                              y3="-0.77735"
                              z3="0.186886"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298717"
                              y3="-0.142896"
                              z3="0.336007"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247396"
                              y3="-0.951191"
                              z3="-0.412727"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96948"
                              y3="-1.44005"
                              z3="-0.294882"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909455"
                              y3="-0.528813"
                              z3="-0.187966"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139293"
                              y3="0.856272"
                              z3="-0.195602"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465603"
                              y3="1.324914"
                              z3="-0.321081"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50094"
                              y3="0.435023"
                              z3="-0.428258"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768792"
                              y3="-2.504108"
                              z3="-0.279507"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.018004"
                              y3="1.720298"
                              z3="-0.07033"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646953"
                              y3="2.393239"
                              z3="-0.330458"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518394"
                              y3="0.791699"
                              z3="-0.524994"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24482"
                              y3="1.22768"
                              z3="0.058837"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421562"
                              y3="-0.1717"
                              z3="0.065548"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.180357"
                              y3="2.792359"
                              z3="-0.076068"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106804"
                              y3="1.873717"
                              z3="0.160785"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389133"
                              y3="-0.980931"
                              z3="-0.072814"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555555"
                              y3="-1.995349"
                              z3="0.002369"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075956"
                              y3="-1.643934"
                              z3="-0.495968"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.592469"
                              y3="-3.764834"
                              z3="0.178731"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814197"
                              y3="-4.116376"
                              z3="1.044915"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960306"
                              y3="-4.380533"
                              z3="-0.460312"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.838989"
                              y3="-0.795462"
                              z3="2.981607"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811869"
                              y3="-0.856861"
                              z3="4.128047"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.774663"
                              y3="-0.931408"
                              z3="5.586359"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.658998"
                              y3="-0.449104"
                              z3="6.002299"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.753733"
                              y3="-1.974214"
                              z3="5.90222"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.117177"
                              y3="-0.426736"
                              z3="5.957355"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59064"
                              y3="-0.777407"
                              z3="0.186611"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298915"
                              y3="-0.142944"
                              z3="0.335557"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247233"
                              y3="-0.951267"
                              z3="-0.412263"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969291"
                              y3="-1.440125"
                              z3="-0.294696"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909258"
                              y3="-0.528888"
                              z3="-0.187865"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.139114"
                              y3="0.856195"
                              z3="-0.195309"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465451"
                              y3="1.324837"
                              z3="-0.320504"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500796"
                              y3="0.434948"
                              z3="-0.427597"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768588"
                              y3="-2.504181"
                              z3="-0.279474"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017815"
                              y3="1.720219"
                              z3="-0.070145"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646814"
                              y3="2.393161"
                              z3="-0.329736"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518271"
                              y3="0.791622"
                              z3="-0.524117"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.245036"
                              y3="1.2276"
                              z3="0.058759"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421789"
                              y3="-0.171778"
                              z3="0.065315"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.180181"
                              y3="2.792279"
                              z3="-0.075744"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107029"
                              y3="1.873636"
                              z3="0.160637"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389352"
                              y3="-0.981005"
                              z3="-0.072995"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555787"
                              y3="-1.995427"
                              z3="0.002081"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075799"
                              y3="-1.644009"
                              z3="-0.495434"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.592693"
                              y3="-3.764942"
                              z3="0.17826"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814346"
                              y3="-4.116615"
                              z3="1.044411"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960502"
                              y3="-4.380592"
                              z3="-0.460845"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.838019"
                              y3="-0.795624"
                              z3="2.981334"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811047"
                              y3="-0.856768"
                              z3="4.127791"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.774017"
                              y3="-0.930987"
                              z3="5.586123"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.658502"
                              y3="-0.448771"
                              z3="6.001843"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.752915"
                              y3="-1.973719"
                              z3="5.902216"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.117673"
                              y3="-0.426055"
                              z3="5.957125"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590889"
                              y3="-0.777486"
                              z3="0.186209"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299211"
                              y3="-0.143014"
                              z3="0.334899"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246918"
                              y3="-0.951412"
                              z3="-0.411355"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968927"
                              y3="-1.440265"
                              z3="-0.294331"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908878"
                              y3="-0.529025"
                              z3="-0.187681"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138769"
                              y3="0.856054"
                              z3="-0.19477"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465161"
                              y3="1.324693"
                              z3="-0.319413"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50052"
                              y3="0.434801"
                              z3="-0.426321"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768192"
                              y3="-2.504319"
                              z3="-0.279391"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017452"
                              y3="1.720077"
                              z3="-0.069828"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646551"
                              y3="2.393014"
                              z3="-0.32837"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518037"
                              y3="0.791471"
                              z3="-0.522415"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.245454"
                              y3="1.22746"
                              z3="0.058572"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422226"
                              y3="-0.171911"
                              z3="0.06485"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179846"
                              y3="2.792134"
                              z3="-0.075172"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107464"
                              y3="1.873496"
                              z3="0.160302"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389776"
                              y3="-0.981136"
                              z3="-0.073343"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556237"
                              y3="-1.995566"
                              z3="0.001547"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075497"
                              y3="-1.644157"
                              z3="-0.494377"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593108"
                              y3="-3.765132"
                              z3="0.177405"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814632"
                              y3="-4.117039"
                              z3="1.043496"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96084"
                              y3="-4.380712"
                              z3="-0.461812"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.836272"
                              y3="-0.795903"
                              z3="2.980803"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809531"
                              y3="-0.85658"
                              z3="4.12729"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.772762"
                              y3="-0.930223"
                              z3="5.585657"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.657503"
                              y3="-0.448173"
                              z3="6.001026"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.751334"
                              y3="-1.972827"
                              z3="5.90215"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.118672"
                              y3="-0.424824"
                              z3="5.956637"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591368"
                              y3="-0.777623"
                              z3="0.185437"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299766"
                              y3="-0.143129"
                              z3="0.333682"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246632"
                              y3="-0.951544"
                              z3="-0.410509"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968594"
                              y3="-1.44039"
                              z3="-0.293986"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908529"
                              y3="-0.529148"
                              z3="-0.187512"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138454"
                              y3="0.855926"
                              z3="-0.19428"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464896"
                              y3="1.324561"
                              z3="-0.318416"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50027"
                              y3="0.434668"
                              z3="-0.425148"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767831"
                              y3="-2.504442"
                              z3="-0.279302"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01712"
                              y3="1.71995"
                              z3="-0.069548"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64631"
                              y3="2.39288"
                              z3="-0.327129"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517825"
                              y3="0.791332"
                              z3="-0.520853"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.245837"
                              y3="1.227335"
                              z3="0.058388"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422625"
                              y3="-0.17203"
                              z3="0.064421"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179539"
                              y3="2.792004"
                              z3="-0.074661"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107864"
                              y3="1.873372"
                              z3="0.15998"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390163"
                              y3="-0.981253"
                              z3="-0.073666"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556648"
                              y3="-1.99569"
                              z3="0.001061"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075224"
                              y3="-1.644291"
                              z3="-0.493386"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593493"
                              y3="-3.765302"
                              z3="0.176622"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814848"
                              y3="-4.11743"
                              z3="1.042667"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961192"
                              y3="-4.380811"
                              z3="-0.462681"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.83471"
                              y3="-0.796155"
                              z3="2.980307"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808153"
                              y3="-0.856412"
                              z3="4.126821"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771607"
                              y3="-0.929535"
                              z3="5.585221"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.656577"
                              y3="-0.447635"
                              z3="6.000274"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.749884"
                              y3="-1.972021"
                              z3="5.902079"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.119597"
                              y3="-0.423712"
                              z3="5.956175"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591805"
                              y3="-0.777748"
                              z3="0.184732"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300265"
                              y3="-0.143235"
                              z3="0.332608"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246629"
                              y3="-0.951548"
                              z3="-0.410511"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96859"
                              y3="-1.440394"
                              z3="-0.293995"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908525"
                              y3="-0.529151"
                              z3="-0.187517"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138451"
                              y3="0.855924"
                              z3="-0.194277"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464895"
                              y3="1.324558"
                              z3="-0.318406"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500268"
                              y3="0.434664"
                              z3="-0.42514"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767826"
                              y3="-2.504445"
                              z3="-0.279318"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017119"
                              y3="1.719948"
                              z3="-0.069542"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64631"
                              y3="2.392877"
                              z3="-0.327112"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517824"
                              y3="0.791327"
                              z3="-0.520838"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.245839"
                              y3="1.227334"
                              z3="0.058393"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422627"
                              y3="-0.17203"
                              z3="0.064422"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179539"
                              y3="2.792002"
                              z3="-0.074651"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107865"
                              y3="1.873372"
                              z3="0.159985"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390167"
                              y3="-0.981254"
                              z3="-0.073672"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556652"
                              y3="-1.995691"
                              z3="0.001053"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07522"
                              y3="-1.644295"
                              z3="-0.493389"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593486"
                              y3="-3.765303"
                              z3="0.17661"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8148"
                              y3="-4.117436"
                              z3="1.042663"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961208"
                              y3="-4.380814"
                              z3="-0.462678"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.834698"
                              y3="-0.796154"
                              z3="2.980297"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80815"
                              y3="-0.856404"
                              z3="4.126811"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.77161"
                              y3="-0.929524"
                              z3="5.585211"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.656581"
                              y3="-0.447624"
                              z3="6.000261"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.749888"
                              y3="-1.972011"
                              z3="5.90207"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.119593"
                              y3="-0.4237"
                              z3="5.956167"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591807"
                              y3="-0.777748"
                              z3="0.184737"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30026"
                              y3="-0.143236"
                              z3="0.332642"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245641"
                              y3="-0.952014"
                              z3="-0.407262"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967456"
                              y3="-1.440824"
                              z3="-0.292319"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907328"
                              y3="-0.529543"
                              z3="-0.186728"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13736"
                              y3="0.855555"
                              z3="-0.19268"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463969"
                              y3="1.324154"
                              z3="-0.315309"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499386"
                              y3="0.434219"
                              z3="-0.42124"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766609"
                              y3="-2.504869"
                              z3="-0.278105"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016001"
                              y3="1.719644"
                              z3="-0.06868"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645452"
                              y3="2.392475"
                              z3="-0.323426"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517072"
                              y3="0.790839"
                              z3="-0.5157"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247103"
                              y3="1.227073"
                              z3="0.057981"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423896"
                              y3="-0.17226"
                              z3="0.063396"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178563"
                              y3="2.791685"
                              z3="-0.073279"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109171"
                              y3="1.873154"
                              z3="0.158955"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391487"
                              y3="-0.981558"
                              z3="-0.074441"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558075"
                              y3="-1.996003"
                              z3="-0.000215"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074296"
                              y3="-1.644782"
                              z3="-0.48933"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594687"
                              y3="-3.765892"
                              z3="0.174951"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818204"
                              y3="-4.118404"
                              z3="1.040269"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959538"
                              y3="-4.381915"
                              z3="-0.465493"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.830488"
                              y3="-0.796356"
                              z3="2.977427"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.804255"
                              y3="-0.855415"
                              z3="4.124011"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767636"
                              y3="-0.927533"
                              z3="5.582444"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.653017"
                              y3="-0.446204"
                              z3="5.997304"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.744934"
                              y3="-1.969825"
                              z3="5.899891"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.123145"
                              y3="-0.42068"
                              z3="5.953036"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593171"
                              y3="-0.777993"
                              z3="0.18309"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301464"
                              y3="-0.143483"
                              z3="0.33173"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248262"
                              y3="-0.951088"
                              z3="-0.417115"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.97052"
                              y3="-1.440029"
                              z3="-0.297781"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910605"
                              y3="-0.528848"
                              z3="-0.189098"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.14039"
                              y3="0.856284"
                              z3="-0.196588"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46654"
                              y3="1.324995"
                              z3="-0.323669"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.501754"
                              y3="0.435164"
                              z3="-0.432476"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769884"
                              y3="-2.504108"
                              z3="-0.282526"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.019253"
                              y3="1.720264"
                              z3="-0.069552"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.647852"
                              y3="2.393343"
                              z3="-0.332843"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.519079"
                              y3="0.791903"
                              z3="-0.530298"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.243391"
                              y3="1.227588"
                              z3="0.061167"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420092"
                              y3="-0.171791"
                              z3="0.067715"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.181605"
                              y3="2.79233"
                              z3="-0.075225"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.105254"
                              y3="1.873583"
                              z3="0.164301"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.387845"
                              y3="-0.980993"
                              z3="-0.072178"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.554175"
                              y3="-1.995461"
                              z3="0.002565"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076738"
                              y3="-1.643777"
                              z3="-0.501607"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.590392"
                              y3="-3.765009"
                              z3="0.178879"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.810353"
                              y3="-4.116564"
                              z3="1.045486"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959324"
                              y3="-4.380881"
                              z3="-0.45938"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842437"
                              y3="-0.794862"
                              z3="2.983364"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.816322"
                              y3="-0.856306"
                              z3="4.129835"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.779974"
                              y3="-0.931359"
                              z3="5.588127"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.664074"
                              y3="-0.44841"
                              z3="6.003862"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.760156"
                              y3="-1.974322"
                              z3="5.903579"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.112157"
                              y3="-0.427621"
                              z3="5.959756"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.588999"
                              y3="-0.777548"
                              z3="0.18995"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.296702"
                              y3="-0.143234"
                              z3="0.342026"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246592"
                              y3="-0.951712"
                              z3="-0.411381"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968587"
                              y3="-1.440686"
                              z3="-0.294963"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908538"
                              y3="-0.529576"
                              z3="-0.187536"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138427"
                              y3="0.855449"
                              z3="-0.193056"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464798"
                              y3="1.324253"
                              z3="-0.317126"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500176"
                              y3="0.43449"
                              z3="-0.424972"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76785"
                              y3="-2.504748"
                              z3="-0.281101"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017079"
                              y3="1.719291"
                              z3="-0.06725"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646169"
                              y3="2.392569"
                              z3="-0.325014"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517687"
                              y3="0.791269"
                              z3="-0.520768"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.245846"
                              y3="1.226506"
                              z3="0.060392"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422631"
                              y3="-0.172902"
                              z3="0.065017"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17944"
                              y3="2.791358"
                              z3="-0.07128"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107903"
                              y3="1.872398"
                              z3="0.162857"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390131"
                              y3="-0.981906"
                              z3="-0.074027"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556575"
                              y3="-1.996452"
                              z3="-0.000411"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075179"
                              y3="-1.644362"
                              z3="-0.495073"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593665"
                              y3="-3.766302"
                              z3="0.173946"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.816789"
                              y3="-4.118966"
                              z3="1.039336"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959891"
                              y3="-4.381496"
                              z3="-0.466482"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.832085"
                              y3="-0.797107"
                              z3="2.98023"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806758"
                              y3="-0.855653"
                              z3="4.126849"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771858"
                              y3="-0.926525"
                              z3="5.585426"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.657669"
                              y3="-0.444685"
                              z3="5.998652"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.749759"
                              y3="-1.968495"
                              z3="5.903893"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.118514"
                              y3="-0.419535"
                              z3="5.956677"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591793"
                              y3="-0.778758"
                              z3="0.184804"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300532"
                              y3="-0.144472"
                              z3="0.332636"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.242106"
                              y3="-0.95364"
                              z3="-0.395213"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.963385"
                              y3="-1.442457"
                              z3="-0.286677"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.902898"
                              y3="-0.531212"
                              z3="-0.183909"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.133191"
                              y3="0.853845"
                              z3="-0.186206"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.460401"
                              y3="1.32246"
                              z3="-0.302303"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.496112"
                              y3="0.4326"
                              z3="-0.405498"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.762338"
                              y3="-2.506495"
                              z3="-0.275254"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011507"
                              y3="1.717862"
                              z3="-0.065381"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.642075"
                              y3="2.39078"
                              z3="-0.30761"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.514231"
                              y3="0.789253"
                              z3="-0.494926"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.252238"
                              y3="1.225252"
                              z3="0.055247"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.429138"
                              y3="-0.174007"
                              z3="0.05755"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.174244"
                              y3="2.789883"
                              z3="-0.067359"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.114568"
                              y3="1.871295"
                              z3="0.154029"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.396423"
                              y3="-0.983197"
                              z3="-0.078182"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.563308"
                              y3="-1.997772"
                              z3="-0.006831"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.071007"
                              y3="-1.646395"
                              z3="-0.475008"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.599921"
                              y3="-3.768178"
                              z3="0.164996"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.826677"
                              y3="-4.122563"
                              z3="1.028678"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961086"
                              y3="-4.383436"
                              z3="-0.478242"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.814404"
                              y3="-0.797982"
                              z3="2.97116"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.787904"
                              y3="-0.85248"
                              z3="4.117979"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.751009"
                              y3="-0.918842"
                              z3="5.576655"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.638308"
                              y3="-0.439505"
                              z3="5.989755"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.724066"
                              y3="-1.959856"
                              z3="5.897999"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.137764"
                              y3="-0.40705"
                              z3="5.945331"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.598937"
                              y3="-0.779742"
                              z3="0.172854"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.308122"
                              y3="-0.145176"
                              z3="0.316641"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.243995"
                              y3="-0.952969"
                              z3="-0.403046"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.965594"
                              y3="-1.441918"
                              z3="-0.291156"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905334"
                              y3="-0.5308"
                              z3="-0.185649"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135453"
                              y3="0.854232"
                              z3="-0.188462"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462283"
                              y3="1.323004"
                              z3="-0.307989"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497829"
                              y3="0.433244"
                              z3="-0.413995"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.764667"
                              y3="-2.505963"
                              z3="-0.27927"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013926"
                              y3="1.718075"
                              z3="-0.064719"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.643834"
                              y3="2.391311"
                              z3="-0.313819"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.515678"
                              y3="0.789994"
                              z3="-0.506236"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249433"
                              y3="1.225295"
                              z3="0.058752"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426313"
                              y3="-0.174033"
                              z3="0.061147"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176502"
                              y3="2.790116"
                              z3="-0.066844"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111643"
                              y3="1.871195"
                              z3="0.159767"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393686"
                              y3="-0.983039"
                              z3="-0.076719"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560366"
                              y3="-1.997657"
                              z3="-0.005131"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.072745"
                              y3="-1.645621"
                              z3="-0.485099"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597187"
                              y3="-3.767941"
                              z3="0.166846"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822251"
                              y3="-4.122212"
                              z3="1.03105"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960263"
                              y3="-4.382943"
                              z3="-0.475569"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.820197"
                              y3="-0.798373"
                              z3="2.975453"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.795235"
                              y3="-0.853423"
                              z3="4.12226"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760496"
                              y3="-0.920189"
                              z3="5.581021"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.647789"
                              y3="-0.439816"
                              z3="5.992813"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.735407"
                              y3="-1.961248"
                              z3="5.90227"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.128336"
                              y3="-0.409605"
                              z3="5.951081"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595831"
                              y3="-0.77994"
                              z3="0.1781"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304931"
                              y3="-0.145534"
                              z3="0.323421"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244997"
                              y3="-0.952713"
                              z3="-0.407655"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966781"
                              y3="-1.441746"
                              z3="-0.294025"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906633"
                              y3="-0.530701"
                              z3="-0.186753"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136681"
                              y3="0.854346"
                              z3="-0.189634"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463316"
                              y3="1.323202"
                              z3="-0.310961"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498751"
                              y3="0.433512"
                              z3="-0.41864"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765923"
                              y3="-2.505806"
                              z3="-0.28212"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015282"
                              y3="1.71811"
                              z3="-0.064116"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644811"
                              y3="2.391519"
                              z3="-0.316813"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516451"
                              y3="0.79033"
                              z3="-0.51225"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247878"
                              y3="1.225252"
                              z3="0.061005"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424724"
                              y3="-0.174089"
                              z3="0.063316"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177809"
                              y3="2.790158"
                              z3="-0.066235"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109977"
                              y3="1.871089"
                              z3="0.163327"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392214"
                              y3="-0.98302"
                              z3="-0.075979"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558798"
                              y3="-1.997655"
                              z3="-0.004414"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073656"
                              y3="-1.64531"
                              z3="-0.491079"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595409"
                              y3="-3.767878"
                              z3="0.167449"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818632"
                              y3="-4.122278"
                              z3="1.032089"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960021"
                              y3="-4.382717"
                              z3="-0.474254"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.823191"
                              y3="-0.798592"
                              z3="2.977626"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.799372"
                              y3="-0.853682"
                              z3="4.124455"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.766069"
                              y3="-0.920519"
                              z3="5.583243"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.653448"
                              y3="-0.439584"
                              z3="5.994201"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.741954"
                              y3="-1.961595"
                              z3="5.904502"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.122734"
                              y3="-0.410501"
                              z3="5.954152"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594068"
                              y3="-0.780089"
                              z3="0.181394"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30292"
                              y3="-0.145798"
                              z3="0.328445"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.243658"
                              y3="-0.953206"
                              z3="-0.402519"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.965204"
                              y3="-1.442186"
                              z3="-0.291447"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.904928"
                              y3="-0.531109"
                              z3="-0.185708"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135091"
                              y3="0.853915"
                              z3="-0.187557"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.461981"
                              y3="1.322728"
                              z3="-0.30626"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497541"
                              y3="0.433006"
                              z3="-0.412433"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76424"
                              y3="-2.506232"
                              z3="-0.280396"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013549"
                              y3="1.717704"
                              z3="-0.063712"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.643561"
                              y3="2.39103"
                              z3="-0.311341"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51544"
                              y3="0.789778"
                              z3="-0.504048"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249864"
                              y3="1.224875"
                              z3="0.059009"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426763"
                              y3="-0.174441"
                              z3="0.060608"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17616"
                              y3="2.789739"
                              z3="-0.065122"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112092"
                              y3="1.870732"
                              z3="0.160144"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.394113"
                              y3="-0.983384"
                              z3="-0.077492"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560826"
                              y3="-1.998015"
                              z3="-0.006278"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.072418"
                              y3="-1.645831"
                              z3="-0.484744"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597572"
                              y3="-3.768291"
                              z3="0.164968"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.820673"
                              y3="-4.123147"
                              z3="1.029462"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96209"
                              y3="-4.382895"
                              z3="-0.477014"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.818191"
                              y3="-0.79896"
                              z3="2.975014"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.793583"
                              y3="-0.853015"
                              z3="4.121871"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759324"
                              y3="-0.91848"
                              z3="5.580703"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64703"
                              y3="-0.4382"
                              z3="5.991731"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.733795"
                              y3="-1.959235"
                              z3="5.902909"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.129106"
                              y3="-0.407076"
                              z3="5.950611"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.596304"
                              y3="-0.780459"
                              z3="0.177093"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305505"
                              y3="-0.146102"
                              z3="0.322223"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.243515"
                              y3="-0.953434"
                              z3="-0.403131"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.965039"
                              y3="-1.442468"
                              z3="-0.292517"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90479"
                              y3="-0.531444"
                              z3="-0.186046"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134992"
                              y3="0.853593"
                              z3="-0.186854"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.461904"
                              y3="1.322456"
                              z3="-0.305107"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497445"
                              y3="0.43278"
                              z3="-0.411884"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.764039"
                              y3="-2.506517"
                              z3="-0.282398"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013468"
                              y3="1.71733"
                              z3="-0.062453"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.643518"
                              y3="2.390759"
                              z3="-0.309341"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.515364"
                              y3="0.789593"
                              z3="-0.503115"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249952"
                              y3="1.224446"
                              z3="0.05992"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426854"
                              y3="-0.174859"
                              z3="0.0607"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176119"
                              y3="2.789359"
                              z3="-0.063138"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112165"
                              y3="1.870252"
                              z3="0.161469"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.394257"
                              y3="-0.983749"
                              z3="-0.078065"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560964"
                              y3="-1.998399"
                              z3="-0.007205"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.072256"
                              y3="-1.64602"
                              z3="-0.485888"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59746"
                              y3="-3.768662"
                              z3="0.163092"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.817328"
                              y3="-4.124241"
                              z3="1.028125"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.964319"
                              y3="-4.382786"
                              z3="-0.478021"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.816436"
                              y3="-0.799744"
                              z3="2.974766"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.792738"
                              y3="-0.852628"
                              z3="4.121697"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759598"
                              y3="-0.916693"
                              z3="5.580612"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.647868"
                              y3="-0.436455"
                              z3="5.990501"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.733799"
                              y3="-1.957134"
                              z3="5.903822"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.128295"
                              y3="-0.404482"
                              z3="5.950729"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.596373"
                              y3="-0.780957"
                              z3="0.17712"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305481"
                              y3="-0.146651"
                              z3="0.322887"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244846"
                              y3="-0.95242"
                              z3="-0.404305"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966517"
                              y3="-1.441325"
                              z3="-0.291414"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906257"
                              y3="-0.530127"
                              z3="-0.186264"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136291"
                              y3="0.854956"
                              z3="-0.190755"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463045"
                              y3="1.323657"
                              z3="-0.311184"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498602"
                              y3="0.433821"
                              z3="-0.416587"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765666"
                              y3="-2.505389"
                              z3="-0.278543"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014786"
                              y3="1.718949"
                              z3="-0.067578"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64454"
                              y3="2.391988"
                              z3="-0.318118"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516396"
                              y3="0.790536"
                              z3="-0.509414"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248469"
                              y3="1.226272"
                              z3="0.057019"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42524"
                              y3="-0.17308"
                              z3="0.061119"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177314"
                              y3="2.790996"
                              z3="-0.071104"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110647"
                              y3="1.872271"
                              z3="0.157512"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392663"
                              y3="-0.982265"
                              z3="-0.076007"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559311"
                              y3="-1.996773"
                              z3="-0.002862"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073593"
                              y3="-1.645135"
                              z3="-0.486111"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596124"
                              y3="-3.76651"
                              z3="0.171892"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818091"
                              y3="-4.119238"
                              z3="1.037542"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962885"
                              y3="-4.381847"
                              z3="-0.468104"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.828806"
                              y3="-0.79513"
                              z3="2.976565"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.800901"
                              y3="-0.853843"
                              z3="4.123129"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.762691"
                              y3="-0.925086"
                              z3="5.58157"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.648054"
                              y3="-0.444195"
                              z3="5.996995"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738831"
                              y3="-1.967179"
                              z3="5.899623"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.128064"
                              y3="-0.417297"
                              z3="5.950984"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594646"
                              y3="-0.778906"
                              z3="0.178995"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303406"
                              y3="-0.144456"
                              z3="0.32568"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246175"
                              y3="-0.951568"
                              z3="-0.406581"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967993"
                              y3="-1.440405"
                              z3="-0.291558"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907772"
                              y3="-0.529153"
                              z3="-0.186758"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137678"
                              y3="0.85592"
                              z3="-0.193647"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464259"
                              y3="1.324549"
                              z3="-0.316211"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499797"
                              y3="0.434643"
                              z3="-0.421334"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767244"
                              y3="-2.504458"
                              z3="-0.276793"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016148"
                              y3="1.719979"
                              z3="-0.070629"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645654"
                              y3="2.392869"
                              z3="-0.325034"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517464"
                              y3="0.791302"
                              z3="-0.515848"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246955"
                              y3="1.227384"
                              z3="0.055845"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423713"
                              y3="-0.171971"
                              z3="0.062087"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178542"
                              y3="2.792039"
                              z3="-0.075882"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109127"
                              y3="1.873433"
                              z3="0.156142"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391047"
                              y3="-0.981245"
                              z3="-0.074464"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557644"
                              y3="-1.995657"
                              z3="0.000295"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074887"
                              y3="-1.644324"
                              z3="-0.488174"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594774"
                              y3="-3.765092"
                              z3="0.178056"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818147"
                              y3="-4.115942"
                              z3="1.044103"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961455"
                              y3="-4.381271"
                              z3="-0.461192"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839131"
                              y3="-0.792156"
                              z3="2.97862"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808205"
                              y3="-0.854779"
                              z3="4.124891"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.76639"
                              y3="-0.930768"
                              z3="5.582997"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649517"
                              y3="-0.449037"
                              z3="6.002163"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.744274"
                              y3="-1.973891"
                              z3="5.897752"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126515"
                              y3="-0.426295"
                              z3="5.951716"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592999"
                              y3="-0.777654"
                              z3="0.181096"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301598"
                              y3="-0.143205"
                              z3="0.328619"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245591"
                              y3="-0.951909"
                              z3="-0.405315"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967325"
                              y3="-1.440753"
                              z3="-0.291308"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907087"
                              y3="-0.529515"
                              z3="-0.186512"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13706"
                              y3="0.855559"
                              z3="-0.192444"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46374"
                              y3="1.324193"
                              z3="-0.314004"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49929"
                              y3="0.434304"
                              z3="-0.419075"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766511"
                              y3="-2.504806"
                              z3="-0.277313"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015523"
                              y3="1.719588"
                              z3="-0.069567"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645195"
                              y3="2.392512"
                              z3="-0.32209"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517028"
                              y3="0.790971"
                              z3="-0.512797"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247662"
                              y3="1.226977"
                              z3="0.056011"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424451"
                              y3="-0.17238"
                              z3="0.0615"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177978"
                              y3="2.79164"
                              z3="-0.074166"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109857"
                              y3="1.873004"
                              z3="0.156228"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391811"
                              y3="-0.981605"
                              z3="-0.075161"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558442"
                              y3="-1.996051"
                              z3="-0.000984"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074316"
                              y3="-1.644656"
                              z3="-0.486864"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595437"
                              y3="-3.76561"
                              z3="0.17571"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.817896"
                              y3="-4.117172"
                              z3="1.041699"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962389"
                              y3="-4.381512"
                              z3="-0.463648"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.835217"
                              y3="-0.793075"
                              z3="2.97763"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805241"
                              y3="-0.854329"
                              z3="4.124006"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.764481"
                              y3="-0.92867"
                              z3="5.58223"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.648364"
                              y3="-0.447304"
                              z3="6.000212"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.741636"
                              y3="-1.971417"
                              z3="5.898157"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.127671"
                              y3="-0.422958"
                              z3="5.951057"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593817"
                              y3="-0.778134"
                              z3="0.179993"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302461"
                              y3="-0.143647"
                              z3="0.327089"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246108"
                              y3="-0.95161"
                              z3="-0.406418"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967912"
                              y3="-1.440443"
                              z3="-0.291549"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907688"
                              y3="-0.529191"
                              z3="-0.186733"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137603"
                              y3="0.855885"
                              z3="-0.193496"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464206"
                              y3="1.324505"
                              z3="-0.31592"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499744"
                              y3="0.434601"
                              z3="-0.421021"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767148"
                              y3="-2.504498"
                              z3="-0.276901"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016077"
                              y3="1.719933"
                              z3="-0.070539"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645616"
                              y3="2.392826"
                              z3="-0.324644"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517424"
                              y3="0.791261"
                              z3="-0.515412"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247036"
                              y3="1.227341"
                              z3="0.055827"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423804"
                              y3="-0.172026"
                              z3="0.062023"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178484"
                              y3="2.79199"
                              z3="-0.075743"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109216"
                              y3="1.873383"
                              z3="0.156076"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391157"
                              y3="-0.981275"
                              z3="-0.074544"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557756"
                              y3="-1.995693"
                              z3="0.000131"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074821"
                              y3="-1.644368"
                              z3="-0.488006"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594824"
                              y3="-3.765144"
                              z3="0.177758"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.817901"
                              y3="-4.116059"
                              z3="1.043847"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961684"
                              y3="-4.381313"
                              z3="-0.461399"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.838878"
                              y3="-0.792184"
                              z3="2.978482"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808001"
                              y3="-0.854682"
                              z3="4.124767"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.766141"
                              y3="-0.930546"
                              z3="5.582883"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649259"
                              y3="-0.448795"
                              z3="6.002044"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.743999"
                              y3="-1.973631"
                              z3="5.897747"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126761"
                              y3="-0.426012"
                              z3="5.951509"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593112"
                              y3="-0.777743"
                              z3="0.180983"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301676"
                              y3="-0.14327"
                              z3="0.328526"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246134"
                              y3="-0.951593"
                              z3="-0.406466"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96794"
                              y3="-1.440421"
                              z3="-0.291555"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907719"
                              y3="-0.529165"
                              z3="-0.186751"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137632"
                              y3="0.855908"
                              z3="-0.193571"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464234"
                              y3="1.324523"
                              z3="-0.316035"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499771"
                              y3="0.434617"
                              z3="-0.421121"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767176"
                              y3="-2.504474"
                              z3="-0.276866"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016108"
                              y3="1.719958"
                              z3="-0.070624"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645644"
                              y3="2.392843"
                              z3="-0.324798"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517449"
                              y3="0.791273"
                              z3="-0.51554"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247003"
                              y3="1.227371"
                              z3="0.055784"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423775"
                              y3="-0.171996"
                              z3="0.062043"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178511"
                              y3="2.792014"
                              z3="-0.075873"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109181"
                              y3="1.873416"
                              z3="0.156023"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391126"
                              y3="-0.981247"
                              z3="-0.074515"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557723"
                              y3="-1.99566"
                              z3="0.000204"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074845"
                              y3="-1.644353"
                              z3="-0.488042"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594779"
                              y3="-3.765102"
                              z3="0.177915"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.817912"
                              y3="-4.115948"
                              z3="1.044021"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961617"
                              y3="-4.381305"
                              z3="-0.461218"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839142"
                              y3="-0.792101"
                              z3="2.978533"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808177"
                              y3="-0.854697"
                              z3="4.12481"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.766216"
                              y3="-0.93069"
                              z3="5.582916"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649267"
                              y3="-0.448918"
                              z3="6.002186"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.744125"
                              y3="-1.973803"
                              z3="5.897684"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126748"
                              y3="-0.426254"
                              z3="5.951525"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593078"
                              y3="-0.777713"
                              z3="0.181024"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301642"
                              y3="-0.143242"
                              z3="0.328581"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24587"
                              y3="-0.951761"
                              z3="-0.406025"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967643"
                              y3="-1.440593"
                              z3="-0.291532"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907423"
                              y3="-0.529341"
                              z3="-0.18667"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137372"
                              y3="0.855728"
                              z3="-0.193023"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464011"
                              y3="1.32435"
                              z3="-0.315069"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499545"
                              y3="0.43445"
                              z3="-0.420206"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766847"
                              y3="-2.504646"
                              z3="-0.277207"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015851"
                              y3="1.719772"
                              z3="-0.070049"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645448"
                              y3="2.392671"
                              z3="-0.323468"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517251"
                              y3="0.791109"
                              z3="-0.514298"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247298"
                              y3="1.227179"
                              z3="0.055975"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424093"
                              y3="-0.172182"
                              z3="0.061826"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178283"
                              y3="2.791826"
                              z3="-0.074945"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109477"
                              y3="1.873219"
                              z3="0.156247"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391449"
                              y3="-0.981423"
                              z3="-0.074834"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558067"
                              y3="-1.995852"
                              z3="-0.000404"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074581"
                              y3="-1.644517"
                              z3="-0.487632"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595024"
                              y3="-3.765368"
                              z3="0.176828"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.817757"
                              y3="-4.116582"
                              z3="1.042889"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961905"
                              y3="-4.381451"
                              z3="-0.462394"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.83722"
                              y3="-0.792561"
                              z3="2.978124"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806797"
                              y3="-0.85449"
                              z3="4.124452"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.765489"
                              y3="-0.929659"
                              z3="5.582619"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.648974"
                              y3="-0.448098"
                              z3="6.001214"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.743034"
                              y3="-1.972594"
                              z3="5.897957"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.127057"
                              y3="-0.424592"
                              z3="5.95138"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593424"
                              y3="-0.77791"
                              z3="0.180574"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302024"
                              y3="-0.143438"
                              z3="0.327945"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246131"
                              y3="-0.95159"
                              z3="-0.406417"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967935"
                              y3="-1.440418"
                              z3="-0.291524"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907712"
                              y3="-0.529163"
                              z3="-0.18674"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137624"
                              y3="0.855909"
                              z3="-0.193564"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464227"
                              y3="1.324525"
                              z3="-0.31601"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499767"
                              y3="0.434619"
                              z3="-0.421075"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767171"
                              y3="-2.504471"
                              z3="-0.276835"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016096"
                              y3="1.719958"
                              z3="-0.070639"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645636"
                              y3="2.392844"
                              z3="-0.324776"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517446"
                              y3="0.791275"
                              z3="-0.515481"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247015"
                              y3="1.22737"
                              z3="0.055754"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423785"
                              y3="-0.171998"
                              z3="0.062018"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178499"
                              y3="2.792014"
                              z3="-0.075895"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109196"
                              y3="1.873414"
                              z3="0.155977"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391135"
                              y3="-0.981247"
                              z3="-0.074523"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557731"
                              y3="-1.99566"
                              z3="0.0002"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074843"
                              y3="-1.64435"
                              z3="-0.487979"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594798"
                              y3="-3.765097"
                              z3="0.17792"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.817949"
                              y3="-4.115926"
                              z3="1.044028"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961646"
                              y3="-4.381298"
                              z3="-0.461209"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839191"
                              y3="-0.792092"
                              z3="2.978518"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808177"
                              y3="-0.854697"
                              z3="4.124793"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.766154"
                              y3="-0.930701"
                              z3="5.582897"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649181"
                              y3="-0.44892"
                              z3="6.002207"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.744062"
                              y3="-1.973815"
                              z3="5.897658"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126831"
                              y3="-0.426278"
                              z3="5.951469"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593089"
                              y3="-0.777717"
                              z3="0.180987"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301658"
                              y3="-0.143246"
                              z3="0.328518"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246543"
                              y3="-0.951318"
                              z3="-0.406986"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968397"
                              y3="-1.440136"
                              z3="-0.291453"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908168"
                              y3="-0.528867"
                              z3="-0.186848"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138022"
                              y3="0.85621"
                              z3="-0.194476"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46457"
                              y3="1.324812"
                              z3="-0.317556"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500117"
                              y3="0.434891"
                              z3="-0.422455"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767683"
                              y3="-2.50419"
                              z3="-0.276134"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016486"
                              y3="1.720279"
                              z3="-0.071664"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645935"
                              y3="2.393133"
                              z3="-0.326931"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517755"
                              y3="0.791539"
                              z3="-0.517342"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246571"
                              y3="1.227708"
                              z3="0.055324"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423309"
                              y3="-0.171666"
                              z3="0.062294"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178838"
                              y3="2.79234"
                              z3="-0.077507"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.10875"
                              y3="1.873768"
                              z3="0.155436"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390637"
                              y3="-0.980942"
                              z3="-0.074007"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557204"
                              y3="-1.995326"
                              z3="0.001215"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075258"
                              y3="-1.644088"
                              z3="-0.488424"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594414"
                              y3="-3.76464"
                              z3="0.179803"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818502"
                              y3="-4.114813"
                              z3="1.045934"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96096"
                              y3="-4.381092"
                              z3="-0.459258"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842585"
                              y3="-0.791284"
                              z3="2.979136"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810492"
                              y3="-0.855018"
                              z3="4.125318"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767148"
                              y3="-0.932451"
                              z3="5.583308"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649362"
                              y3="-0.450311"
                              z3="6.003914"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745666"
                              y3="-1.975887"
                              z3="5.897047"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126622"
                              y3="-0.429155"
                              z3="5.951519"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592565"
                              y3="-0.777359"
                              z3="0.181615"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301077"
                              y3="-0.142895"
                              z3="0.329453"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246471"
                              y3="-0.951392"
                              z3="-0.407088"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968323"
                              y3="-1.440225"
                              z3="-0.291653"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.9081"
                              y3="-0.528971"
                              z3="-0.186864"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137964"
                              y3="0.856106"
                              z3="-0.194211"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464514"
                              y3="1.324724"
                              z3="-0.3172"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500054"
                              y3="0.434817"
                              z3="-0.42228"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767601"
                              y3="-2.50428"
                              z3="-0.276549"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016436"
                              y3="1.720158"
                              z3="-0.071234"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645887"
                              y3="2.393046"
                              z3="-0.326369"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517694"
                              y3="0.791477"
                              z3="-0.517104"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246623"
                              y3="1.227571"
                              z3="0.055654"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423365"
                              y3="-0.171805"
                              z3="0.06236"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.1788"
                              y3="2.792218"
                              z3="-0.07687"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108799"
                              y3="1.873616"
                              z3="0.155899"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390707"
                              y3="-0.98106"
                              z3="-0.074123"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557276"
                              y3="-1.995458"
                              z3="0.000903"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075181"
                              y3="-1.644152"
                              z3="-0.488666"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594461"
                              y3="-3.764811"
                              z3="0.179121"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818146"
                              y3="-4.115259"
                              z3="1.045246"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961182"
                              y3="-4.381134"
                              z3="-0.459963"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.841567"
                              y3="-0.791616"
                              z3="2.979061"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809931"
                              y3="-0.854928"
                              z3="4.12528"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767161"
                              y3="-0.931814"
                              z3="5.583316"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649677"
                              y3="-0.449754"
                              z3="6.003381"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745522"
                              y3="-1.975123"
                              z3="5.897459"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126319"
                              y3="-0.428133"
                              z3="5.951701"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592628"
                              y3="-0.777517"
                              z3="0.181624"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301147"
                              y3="-0.143057"
                              z3="0.329445"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246718"
                              y3="-0.9512"
                              z3="-0.407226"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968597"
                              y3="-1.440019"
                              z3="-0.291427"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908362"
                              y3="-0.528751"
                              z3="-0.186881"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138186"
                              y3="0.856328"
                              z3="-0.194821"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464708"
                              y3="1.32493"
                              z3="-0.318167"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500261"
                              y3="0.435009"
                              z3="-0.423017"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767908"
                              y3="-2.504075"
                              z3="-0.275859"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016645"
                              y3="1.720399"
                              z3="-0.072045"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64605"
                              y3="2.393253"
                              z3="-0.327789"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517878"
                              y3="0.791658"
                              z3="-0.518115"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246386"
                              y3="1.227831"
                              z3="0.055176"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423108"
                              y3="-0.17155"
                              z3="0.062412"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178978"
                              y3="2.79246"
                              z3="-0.078121"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.10857"
                              y3="1.873893"
                              z3="0.155253"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390426"
                              y3="-0.98083"
                              z3="-0.073796"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556981"
                              y3="-1.995204"
                              z3="0.001611"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075436"
                              y3="-1.643971"
                              z3="-0.488628"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594292"
                              y3="-3.764458"
                              z3="0.180528"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818692"
                              y3="-4.114397"
                              z3="1.046674"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960778"
                              y3="-4.380986"
                              z3="-0.458496"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843947"
                              y3="-0.790978"
                              z3="2.979387"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811417"
                              y3="-0.855164"
                              z3="4.125532"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767553"
                              y3="-0.933135"
                              z3="5.583478"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649439"
                              y3="-0.450822"
                              z3="6.004576"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.746329"
                              y3="-1.976684"
                              z3="5.896853"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.12653"
                              y3="-0.43028"
                              z3="5.951529"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592348"
                              y3="-0.777239"
                              z3="0.181864"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30084"
                              y3="-0.142773"
                              z3="0.329789"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246857"
                              y3="-0.951089"
                              z3="-0.407271"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96875"
                              y3="-1.439901"
                              z3="-0.291265"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908508"
                              y3="-0.528624"
                              z3="-0.186878"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138308"
                              y3="0.856457"
                              z3="-0.195172"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464813"
                              y3="1.32505"
                              z3="-0.31872"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500374"
                              y3="0.435119"
                              z3="-0.423422"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768081"
                              y3="-2.503957"
                              z3="-0.27542"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016756"
                              y3="1.720541"
                              z3="-0.072527"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646138"
                              y3="2.393374"
                              z3="-0.328616"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517979"
                              y3="0.791763"
                              z3="-0.518677"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246259"
                              y3="1.227985"
                              z3="0.054878"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422966"
                              y3="-0.171399"
                              z3="0.062428"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179067"
                              y3="2.792605"
                              z3="-0.078862"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108447"
                              y3="1.874056"
                              z3="0.154841"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390268"
                              y3="-0.980696"
                              z3="-0.073602"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556816"
                              y3="-1.995056"
                              z3="0.002022"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075581"
                              y3="-1.643867"
                              z3="-0.488558"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594209"
                              y3="-3.764248"
                              z3="0.181343"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.819033"
                              y3="-4.113899"
                              z3="1.047496"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960545"
                              y3="-4.380893"
                              z3="-0.457654"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.84533"
                              y3="-0.790598"
                              z3="2.97957"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812262"
                              y3="-0.855297"
                              z3="4.125672"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767744"
                              y3="-0.933909"
                              z3="5.583563"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649255"
                              y3="-0.451448"
                              z3="6.005275"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.746766"
                              y3="-1.9776"
                              z3="5.896481"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126697"
                              y3="-0.431545"
                              z3="5.951416"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592193"
                              y3="-0.777074"
                              z3="0.181973"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300667"
                              y3="-0.142604"
                              z3="0.329961"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246665"
                              y3="-0.951234"
                              z3="-0.407112"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968536"
                              y3="-1.440054"
                              z3="-0.2914"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908301"
                              y3="-0.528787"
                              z3="-0.186856"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13813"
                              y3="0.856292"
                              z3="-0.194711"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464659"
                              y3="1.324896"
                              z3="-0.317969"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500213"
                              y3="0.434976"
                              z3="-0.422817"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767841"
                              y3="-2.50411"
                              z3="-0.2759"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016587"
                              y3="1.720363"
                              z3="-0.071941"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646007"
                              y3="2.393219"
                              z3="-0.327527"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517837"
                              y3="0.791626"
                              z3="-0.517849"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246451"
                              y3="1.227793"
                              z3="0.055198"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423173"
                              y3="-0.171587"
                              z3="0.062359"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178922"
                              y3="2.792425"
                              z3="-0.077953"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108635"
                              y3="1.873853"
                              z3="0.155268"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390492"
                              y3="-0.980866"
                              z3="-0.073856"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55705"
                              y3="-1.995243"
                              z3="0.001496"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075384"
                              y3="-1.644004"
                              z3="-0.488512"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594353"
                              y3="-3.76451"
                              z3="0.180296"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818664"
                              y3="-4.114533"
                              z3="1.046431"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960865"
                              y3="-4.380998"
                              z3="-0.45875"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843591"
                              y3="-0.791067"
                              z3="2.979306"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811142"
                              y3="-0.855122"
                              z3="4.125461"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767381"
                              y3="-0.932931"
                              z3="5.583418"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649348"
                              y3="-0.450666"
                              z3="6.004398"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.746075"
                              y3="-1.976446"
                              z3="5.896903"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126622"
                              y3="-0.429948"
                              z3="5.951487"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592418"
                              y3="-0.77728"
                              z3="0.181755"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300915"
                              y3="-0.142814"
                              z3="0.329652"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246761"
                              y3="-0.951194"
                              z3="-0.407426"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968649"
                              y3="-1.440022"
                              z3="-0.291554"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908418"
                              y3="-0.528762"
                              z3="-0.186914"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138234"
                              y3="0.856319"
                              z3="-0.194831"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464744"
                              y3="1.324931"
                              z3="-0.318254"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500294"
                              y3="0.435016"
                              z3="-0.423199"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767966"
                              y3="-2.50408"
                              z3="-0.276002"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016695"
                              y3="1.720383"
                              z3="-0.071961"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646081"
                              y3="2.393255"
                              z3="-0.327864"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517903"
                              y3="0.791674"
                              z3="-0.518361"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246325"
                              y3="1.227806"
                              z3="0.055321"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42304"
                              y3="-0.171578"
                              z3="0.062521"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179021"
                              y3="2.792446"
                              z3="-0.078017"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108506"
                              y3="1.873859"
                              z3="0.155463"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390362"
                              y3="-0.98085"
                              z3="-0.073762"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556911"
                              y3="-1.995227"
                              z3="0.001612"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075476"
                              y3="-1.643959"
                              z3="-0.488903"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594241"
                              y3="-3.764478"
                              z3="0.180448"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818517"
                              y3="-4.114479"
                              z3="1.046601"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960832"
                              y3="-4.380954"
                              z3="-0.458566"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843992"
                              y3="-0.791033"
                              z3="2.979471"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811535"
                              y3="-0.855167"
                              z3="4.125622"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767784"
                              y3="-0.933062"
                              z3="5.583575"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649705"
                              y3="-0.450728"
                              z3="6.004573"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.746584"
                              y3="-1.976594"
                              z3="5.89701"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126268"
                              y3="-0.430185"
                              z3="5.951674"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592273"
                              y3="-0.777276"
                              z3="0.181999"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300754"
                              y3="-0.142816"
                              z3="0.330001"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247157"
                              y3="-0.951014"
                              z3="-0.408594"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96911"
                              y3="-1.43986"
                              z3="-0.292049"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908896"
                              y3="-0.528608"
                              z3="-0.187147"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138663"
                              y3="0.856479"
                              z3="-0.195473"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.465103"
                              y3="1.325105"
                              z3="-0.319581"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500636"
                              y3="0.435201"
                              z3="-0.424786"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768471"
                              y3="-2.503922"
                              z3="-0.276171"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.017142"
                              y3="1.720535"
                              z3="-0.072295"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646403"
                              y3="2.393434"
                              z3="-0.329498"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518192"
                              y3="0.791871"
                              z3="-0.520468"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.245808"
                              y3="1.227945"
                              z3="0.055608"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422495"
                              y3="-0.171443"
                              z3="0.063115"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179426"
                              y3="2.792603"
                              z3="-0.078636"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.107969"
                              y3="1.873992"
                              z3="0.155955"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389826"
                              y3="-0.980712"
                              z3="-0.073327"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55634"
                              y3="-1.995084"
                              z3="0.002237"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075859"
                              y3="-1.643771"
                              z3="-0.490284"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593709"
                              y3="-3.764274"
                              z3="0.181431"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818304"
                              y3="-4.1140"
                              z3="1.047613"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96025"
                              y3="-4.380847"
                              z3="-0.457519"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846217"
                              y3="-0.790677"
                              z3="2.980171"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.813471"
                              y3="-0.855341"
                              z3="4.126283"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.769346"
                              y3="-0.933918"
                              z3="5.584189"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.650866"
                              y3="-0.451264"
                              z3="6.005662"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.748664"
                              y3="-1.977605"
                              z3="5.897143"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.125103"
                              y3="-0.431725"
                              z3="5.952256"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591672"
                              y3="-0.77714"
                              z3="0.182955"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300073"
                              y3="-0.142716"
                              z3="0.331486"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246593"
                              y3="-0.951312"
                              z3="-0.40721"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96846"
                              y3="-1.440147"
                              z3="-0.291609"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908232"
                              y3="-0.528893"
                              z3="-0.186877"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138073"
                              y3="0.856185"
                              z3="-0.19444"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464606"
                              y3="1.324806"
                              z3="-0.317593"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500153"
                              y3="0.434899"
                              z3="-0.422622"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767756"
                              y3="-2.504204"
                              z3="-0.276339"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016536"
                              y3="1.720238"
                              z3="-0.071504"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645961"
                              y3="2.393129"
                              z3="-0.32693"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51778"
                              y3="0.791562"
                              z3="-0.517575"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246506"
                              y3="1.227648"
                              z3="0.05553"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423234"
                              y3="-0.171732"
                              z3="0.062417"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17888"
                              y3="2.7923"
                              z3="-0.077296"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108687"
                              y3="1.873693"
                              z3="0.155734"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390564"
                              y3="-0.980989"
                              z3="-0.073983"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557123"
                              y3="-1.99538"
                              z3="0.001178"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075308"
                              y3="-1.644071"
                              z3="-0.488752"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594387"
                              y3="-3.76469"
                              z3="0.179586"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818278"
                              y3="-4.11499"
                              z3="1.045718"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961109"
                              y3="-4.381033"
                              z3="-0.459479"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842658"
                              y3="-0.791428"
                              z3="2.97923"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810623"
                              y3="-0.855029"
                              z3="4.125422"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767375"
                              y3="-0.932265"
                              z3="5.583425"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649626"
                              y3="-0.450071"
                              z3="6.003896"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745904"
                              y3="-1.975653"
                              z3="5.897322"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.12636"
                              y3="-0.4289"
                              z3="5.951625"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592483"
                              y3="-0.777442"
                              z3="0.18175"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300989"
                              y3="-0.142987"
                              z3="0.329653"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246303"
                              y3="-0.951466"
                              z3="-0.406486"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968126"
                              y3="-1.440297"
                              z3="-0.291366"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90789"
                              y3="-0.529043"
                              z3="-0.186725"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137767"
                              y3="0.856033"
                              z3="-0.193903"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464347"
                              y3="1.32465"
                              z3="-0.316572"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499902"
                              y3="0.434743"
                              z3="-0.421507"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76739"
                              y3="-2.504352"
                              z3="-0.276403"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016221"
                              y3="1.720085"
                              z3="-0.071096"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64573"
                              y3="2.392971"
                              z3="-0.325619"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517564"
                              y3="0.791402"
                              z3="-0.516091"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246868"
                              y3="1.227497"
                              z3="0.055495"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423616"
                              y3="-0.171877"
                              z3="0.062069"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178595"
                              y3="2.792143"
                              z3="-0.076616"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109059"
                              y3="1.873541"
                              z3="0.155619"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390944"
                              y3="-0.981131"
                              z3="-0.074306"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557526"
                              y3="-1.995532"
                              z3="0.000636"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075025"
                              y3="-1.644227"
                              z3="-0.487949"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594732"
                              y3="-3.764908"
                              z3="0.17863"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818276"
                              y3="-4.115511"
                              z3="1.044729"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961532"
                              y3="-4.381133"
                              z3="-0.460504"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.840848"
                              y3="-0.791802"
                              z3="2.978735"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809166"
                              y3="-0.854861"
                              z3="4.124966"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.766354"
                              y3="-0.931414"
                              z3="5.583019"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64897"
                              y3="-0.449452"
                              z3="6.002987"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.744481"
                              y3="-1.974649"
                              z3="5.897394"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.127022"
                              y3="-0.427455"
                              z3="5.95128"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592902"
                              y3="-0.77759"
                              z3="0.181132"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301458"
                              y3="-0.143119"
                              z3="0.328726"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246662"
                              y3="-0.951281"
                              z3="-0.407409"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96854"
                              y3="-1.440121"
                              z3="-0.291692"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908314"
                              y3="-0.52887"
                              z3="-0.186911"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138145"
                              y3="0.85621"
                              z3="-0.194541"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464665"
                              y3="1.324834"
                              z3="-0.317814"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500211"
                              y3="0.43493"
                              z3="-0.422892"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767845"
                              y3="-2.504179"
                              z3="-0.276367"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016611"
                              y3="1.720261"
                              z3="-0.071551"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646013"
                              y3="2.393159"
                              z3="-0.327204"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517827"
                              y3="0.791597"
                              z3="-0.517938"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246418"
                              y3="1.22767"
                              z3="0.055589"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423139"
                              y3="-0.171712"
                              z3="0.062525"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178949"
                              y3="2.792324"
                              z3="-0.077394"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108596"
                              y3="1.873713"
                              z3="0.155829"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390471"
                              y3="-0.980969"
                              z3="-0.073904"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557024"
                              y3="-1.995359"
                              z3="0.00128"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075374"
                              y3="-1.644038"
                              z3="-0.488991"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594294"
                              y3="-3.764661"
                              z3="0.179739"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818235"
                              y3="-4.114919"
                              z3="1.045875"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961019"
                              y3="-4.381013"
                              z3="-0.459316"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843057"
                              y3="-0.791366"
                              z3="2.979347"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810955"
                              y3="-0.855058"
                              z3="4.125531"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767638"
                              y3="-0.932401"
                              z3="5.583527"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649816"
                              y3="-0.450143"
                              z3="6.004076"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.746261"
                              y3="-1.975812"
                              z3="5.89735"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126169"
                              y3="-0.429156"
                              z3="5.951717"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592379"
                              y3="-0.777423"
                              z3="0.181912"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300871"
                              y3="-0.142972"
                              z3="0.329902"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246898"
                              y3="-0.951162"
                              z3="-0.408033"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968813"
                              y3="-1.440006"
                              z3="-0.29192"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908595"
                              y3="-0.528757"
                              z3="-0.18704"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138397"
                              y3="0.856327"
                              z3="-0.194966"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464878"
                              y3="1.324954"
                              z3="-0.318637"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500416"
                              y3="0.435052"
                              z3="-0.423813"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768144"
                              y3="-2.504066"
                              z3="-0.27636"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016872"
                              y3="1.720377"
                              z3="-0.071849"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.646205"
                              y3="2.393281"
                              z3="-0.328245"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.518003"
                              y3="0.791722"
                              z3="-0.519159"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246119"
                              y3="1.227786"
                              z3="0.055656"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422825"
                              y3="-0.171599"
                              z3="0.062834"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.179187"
                              y3="2.792443"
                              z3="-0.077903"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108286"
                              y3="1.873829"
                              z3="0.155975"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390159"
                              y3="-0.98086"
                              z3="-0.073637"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556692"
                              y3="-1.995243"
                              z3="0.00171"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075604"
                              y3="-1.643917"
                              z3="-0.489694"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593986"
                              y3="-3.7645"
                              z3="0.180487"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818231"
                              y3="-4.114518"
                              z3="1.046641"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960616"
                              y3="-4.380955"
                              z3="-0.458525"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844554"
                              y3="-0.791067"
                              z3="2.979744"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812166"
                              y3="-0.855175"
                              z3="4.125898"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.768496"
                              y3="-0.933052"
                              z3="5.583855"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.650371"
                              y3="-0.450594"
                              z3="6.004807"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.747453"
                              y3="-1.976583"
                              z3="5.897301"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.125607"
                              y3="-0.430292"
                              z3="5.951988"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592033"
                              y3="-0.777306"
                              z3="0.182443"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30048"
                              y3="-0.142872"
                              z3="0.330718"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246487"
                              y3="-0.951373"
                              z3="-0.406967"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968339"
                              y3="-1.440209"
                              z3="-0.291545"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908108"
                              y3="-0.528956"
                              z3="-0.186827"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137962"
                              y3="0.856122"
                              z3="-0.194232"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464512"
                              y3="1.324743"
                              z3="-0.317205"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500062"
                              y3="0.434838"
                              z3="-0.422215"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767624"
                              y3="-2.504266"
                              z3="-0.276401"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016424"
                              y3="1.720173"
                              z3="-0.071327"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645878"
                              y3="2.393066"
                              z3="-0.326417"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517701"
                              y3="0.791501"
                              z3="-0.517026"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246635"
                              y3="1.227584"
                              z3="0.055545"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42337"
                              y3="-0.171794"
                              z3="0.062302"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178779"
                              y3="2.792234"
                              z3="-0.077007"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108819"
                              y3="1.873628"
                              z3="0.155729"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.3907"
                              y3="-0.98105"
                              z3="-0.074101"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557267"
                              y3="-1.995445"
                              z3="0.000967"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075205"
                              y3="-1.644132"
                              z3="-0.488491"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594492"
                              y3="-3.764787"
                              z3="0.179193"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818287"
                              y3="-4.11521"
                              z3="1.0453"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961211"
                              y3="-4.381084"
                              z3="-0.459919"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842066"
                              y3="-0.791576"
                              z3="2.979055"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810133"
                              y3="-0.854952"
                              z3="4.125262"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767008"
                              y3="-0.931907"
                              z3="5.583283"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649371"
                              y3="-0.449774"
                              z3="6.003586"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745401"
                              y3="-1.975234"
                              z3="5.897374"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126616"
                              y3="-0.428335"
                              z3="5.951472"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592632"
                              y3="-0.777507"
                              z3="0.18153"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301153"
                              y3="-0.143052"
                              z3="0.32936"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246487"
                              y3="-0.951378"
                              z3="-0.40699"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96834"
                              y3="-1.440217"
                              z3="-0.291565"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908109"
                              y3="-0.528969"
                              z3="-0.186822"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137961"
                              y3="0.85611"
                              z3="-0.1942"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464509"
                              y3="1.324735"
                              z3="-0.317177"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500059"
                              y3="0.434833"
                              z3="-0.422216"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767626"
                              y3="-2.504274"
                              z3="-0.276442"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016422"
                              y3="1.720157"
                              z3="-0.071273"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645873"
                              y3="2.393058"
                              z3="-0.326376"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517697"
                              y3="0.791499"
                              z3="-0.517037"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246635"
                              y3="1.227564"
                              z3="0.055595"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423368"
                              y3="-0.171814"
                              z3="0.062323"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178775"
                              y3="2.792219"
                              z3="-0.076934"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.10882"
                              y3="1.873605"
                              z3="0.155799"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390698"
                              y3="-0.981066"
                              z3="-0.074104"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557264"
                              y3="-1.995464"
                              z3="0.000934"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075204"
                              y3="-1.644133"
                              z3="-0.488538"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594504"
                              y3="-3.764809"
                              z3="0.1791"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818215"
                              y3="-4.11528"
                              z3="1.04521"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961288"
                              y3="-4.38107"
                              z3="-0.46001"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.84195"
                              y3="-0.791618"
                              z3="2.979059"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810075"
                              y3="-0.854945"
                              z3="4.12527"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767029"
                              y3="-0.931833"
                              z3="5.583298"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649432"
                              y3="-0.449708"
                              z3="6.003526"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745406"
                              y3="-1.975143"
                              z3="5.89744"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126556"
                              y3="-0.428214"
                              z3="5.951513"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59263"
                              y3="-0.77753"
                              z3="0.18154"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301153"
                              y3="-0.143073"
                              z3="0.329352"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245923"
                              y3="-0.952277"
                              z3="-0.40955"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967799"
                              y3="-1.441327"
                              z3="-0.295005"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90766"
                              y3="-0.530243"
                              z3="-0.18748"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137626"
                              y3="0.854848"
                              z3="-0.191469"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464193"
                              y3="1.323691"
                              z3="-0.313685"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499611"
                              y3="0.433982"
                              z3="-0.42126"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766997"
                              y3="-2.505404"
                              z3="-0.282605"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016221"
                              y3="1.718666"
                              z3="-0.066018"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645642"
                              y3="2.392024"
                              z3="-0.320147"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517255"
                              y3="0.790801"
                              z3="-0.51532"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246844"
                              y3="1.225827"
                              z3="0.060219"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423614"
                              y3="-0.173497"
                              z3="0.06381"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178649"
                              y3="2.790737"
                              z3="-0.069141"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108919"
                              y3="1.871697"
                              z3="0.162339"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391114"
                              y3="-0.982519"
                              z3="-0.075254"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557656"
                              y3="-1.997106"
                              z3="-0.002679"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07457"
                              y3="-1.644873"
                              z3="-0.493074"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594195"
                              y3="-3.767068"
                              z3="0.170855"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.812517"
                              y3="-4.12088"
                              z3="1.036965"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.963777"
                              y3="-4.381564"
                              z3="-0.468335"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.832225"
                              y3="-0.795194"
                              z3="2.978781"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805401"
                              y3="-0.85341"
                              z3="4.125389"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.768653"
                              y3="-0.924012"
                              z3="5.583895"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.654301"
                              y3="-0.442729"
                              z3="5.998206"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745422"
                              y3="-1.965954"
                              z3="5.902436"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.121835"
                              y3="-0.416307"
                              z3="5.953986"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592834"
                              y3="-0.779435"
                              z3="0.182768"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301359"
                              y3="-0.14523"
                              z3="0.331649"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245695"
                              y3="-0.952022"
                              z3="-0.406372"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967464"
                              y3="-1.440925"
                              z3="-0.292234"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907251"
                              y3="-0.529734"
                              z3="-0.186703"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137212"
                              y3="0.855337"
                              z3="-0.192092"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463859"
                              y3="1.324034"
                              z3="-0.313801"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499384"
                              y3="0.434201"
                              z3="-0.419552"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766656"
                              y3="-2.504983"
                              z3="-0.278699"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015704"
                              y3="1.719298"
                              z3="-0.06854"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645306"
                              y3="2.392357"
                              z3="-0.321432"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517099"
                              y3="0.790915"
                              z3="-0.513359"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247448"
                              y3="1.226615"
                              z3="0.057173"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424234"
                              y3="-0.172747"
                              z3="0.062096"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178143"
                              y3="2.791354"
                              z3="-0.072732"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109624"
                              y3="1.872587"
                              z3="0.157906"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391617"
                              y3="-0.981894"
                              z3="-0.075169"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558233"
                              y3="-1.996381"
                              z3="-0.001535"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074403"
                              y3="-1.644725"
                              z3="-0.488468"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595031"
                              y3="-3.76612"
                              z3="0.174065"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.816452"
                              y3="-4.118426"
                              z3="1.040012"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962659"
                              y3="-4.381521"
                              z3="-0.465384"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.835534"
                              y3="-0.793544"
                              z3="2.97807"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805822"
                              y3="-0.85395"
                              z3="4.124495"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.765369"
                              y3="-0.927224"
                              z3="5.582784"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.649411"
                              y3="-0.445676"
                              z3="6.000231"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.742456"
                              y3="-1.969746"
                              z3="5.899454"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.12664"
                              y3="-0.421128"
                              z3="5.951434"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59357"
                              y3="-0.778556"
                              z3="0.180565"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302204"
                              y3="-0.14415"
                              z3="0.328064"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245723"
                              y3="-0.951686"
                              z3="-0.404104"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967451"
                              y3="-1.440523"
                              z3="-0.290111"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907143"
                              y3="-0.52928"
                              z3="-0.186129"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137042"
                              y3="0.855793"
                              z3="-0.192838"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463726"
                              y3="1.324419"
                              z3="-0.314357"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499352"
                              y3="0.434524"
                              z3="-0.418639"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766684"
                              y3="-2.504578"
                              z3="-0.275553"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015416"
                              y3="1.719835"
                              z3="-0.070786"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645125"
                              y3="2.392741"
                              z3="-0.323075"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51709"
                              y3="0.791191"
                              z3="-0.512367"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247777"
                              y3="1.227238"
                              z3="0.054718"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424527"
                              y3="-0.172133"
                              z3="0.060916"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177797"
                              y3="2.791894"
                              z3="-0.075981"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110032"
                              y3="1.873277"
                              z3="0.154312"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391776"
                              y3="-0.98138"
                              z3="-0.074901"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558401"
                              y3="-1.9958"
                              z3="-0.00035"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074499"
                              y3="-1.644439"
                              z3="-0.48506"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595791"
                              y3="-3.765286"
                              z3="0.17687"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.819139"
                              y3="-4.116484"
                              z3="1.042782"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962645"
                              y3="-4.381119"
                              z3="-0.462607"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839058"
                              y3="-0.792144"
                              z3="2.97776"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806724"
                              y3="-0.854514"
                              z3="4.12401"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.76317"
                              y3="-0.930125"
                              z3="5.582083"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.645759"
                              y3="-0.448213"
                              z3="6.002166"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740764"
                              y3="-1.973153"
                              z3="5.897116"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.130202"
                              y3="-0.425606"
                              z3="5.949597"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593901"
                              y3="-0.777865"
                              z3="0.179143"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302634"
                              y3="-0.14334"
                              z3="0.32566"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245684"
                              y3="-0.951682"
                              z3="-0.403808"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967399"
                              y3="-1.440503"
                              z3="-0.289882"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907085"
                              y3="-0.529244"
                              z3="-0.186073"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136993"
                              y3="0.85583"
                              z3="-0.192869"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463691"
                              y3="1.324438"
                              z3="-0.314313"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499321"
                              y3="0.434527"
                              z3="-0.41844"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766626"
                              y3="-2.504555"
                              z3="-0.275242"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015359"
                              y3="1.719884"
                              z3="-0.070974"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645099"
                              y3="2.392759"
                              z3="-0.32309"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517071"
                              y3="0.791179"
                              z3="-0.512102"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247848"
                              y3="1.227299"
                              z3="0.054466"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424605"
                              y3="-0.172069"
                              z3="0.060758"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177755"
                              y3="2.791941"
                              z3="-0.076243"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110116"
                              y3="1.873343"
                              z3="0.153944"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391849"
                              y3="-0.981325"
                              z3="-0.074914"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558492"
                              y3="-1.995736"
                              z3="-0.000282"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074465"
                              y3="-1.644446"
                              z3="-0.484627"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595848"
                              y3="-3.765211"
                              z3="0.17712"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.819435"
                              y3="-4.116287"
                              z3="1.043016"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96249"
                              y3="-4.381167"
                              z3="-0.462366"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839295"
                              y3="-0.791997"
                              z3="2.977631"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80674"
                              y3="-0.85452"
                              z3="4.123867"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.762851"
                              y3="-0.930356"
                              z3="5.581926"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.645291"
                              y3="-0.448421"
                              z3="6.002297"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740469"
                              y3="-1.973432"
                              z3="5.896794"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.130654"
                              y3="-0.425974"
                              z3="5.949294"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593996"
                              y3="-0.777785"
                              z3="0.178958"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302726"
                              y3="-0.143247"
                              z3="0.32543"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245666"
                              y3="-0.951605"
                              z3="-0.403113"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967363"
                              y3="-1.440403"
                              z3="-0.289289"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907022"
                              y3="-0.529121"
                              z3="-0.185932"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136923"
                              y3="0.855952"
                              z3="-0.193075"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46364"
                              y3="1.324534"
                              z3="-0.314411"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499296"
                              y3="0.434602"
                              z3="-0.418092"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766595"
                              y3="-2.504453"
                              z3="-0.274384"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01526"
                              y3="1.720031"
                              z3="-0.071609"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645043"
                              y3="2.392853"
                              z3="-0.323456"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517061"
                              y3="0.791235"
                              z3="-0.511663"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247967"
                              y3="1.227473"
                              z3="0.053754"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424722"
                              y3="-0.171895"
                              z3="0.060397"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177643"
                              y3="2.792089"
                              z3="-0.077143"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110254"
                              y3="1.87354"
                              z3="0.152899"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39193"
                              y3="-0.981176"
                              z3="-0.074871"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558589"
                              y3="-1.995568"
                              z3="0.000013"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074468"
                              y3="-1.644387"
                              z3="-0.483577"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596046"
                              y3="-3.764979"
                              z3="0.17787"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.820085"
                              y3="-4.115746"
                              z3="1.043774"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962519"
                              y3="-4.381065"
                              z3="-0.461586"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.840227"
                              y3="-0.791599"
                              z3="2.977493"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806939"
                              y3="-0.854653"
                              z3="4.12368"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.762162"
                              y3="-0.931138"
                              z3="5.581674"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.644188"
                              y3="-0.449105"
                              z3="6.002797"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739923"
                              y3="-1.974354"
                              z3="5.896082"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.131729"
                              y3="-0.4272"
                              z3="5.94871"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594127"
                              y3="-0.777587"
                              z3="0.178533"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302881"
                              y3="-0.143029"
                              z3="0.324802"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245683"
                              y3="-0.95153"
                              z3="-0.402679"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967372"
                              y3="-1.440312"
                              z3="-0.288865"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907012"
                              y3="-0.529016"
                              z3="-0.185828"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136903"
                              y3="0.856058"
                              z3="-0.193268"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463627"
                              y3="1.324623"
                              z3="-0.314582"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499302"
                              y3="0.434675"
                              z3="-0.417958"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766612"
                              y3="-2.504361"
                              z3="-0.273732"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015219"
                              y3="1.720156"
                              z3="-0.072106"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645022"
                              y3="2.392941"
                              z3="-0.323858"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517073"
                              y3="0.791294"
                              z3="-0.511518"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248015"
                              y3="1.227616"
                              z3="0.05324"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424764"
                              y3="-0.171753"
                              z3="0.060162"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177595"
                              y3="2.792213"
                              z3="-0.077866"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11032"
                              y3="1.873697"
                              z3="0.152156"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391948"
                              y3="-0.981056"
                              z3="-0.0748"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558611"
                              y3="-1.995432"
                              z3="0.000298"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074498"
                              y3="-1.644325"
                              z3="-0.482905"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596157"
                              y3="-3.764788"
                              z3="0.17854"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.820605"
                              y3="-4.115286"
                              z3="1.044447"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962466"
                              y3="-4.380991"
                              z3="-0.460899"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.841125"
                              y3="-0.791267"
                              z3="2.977439"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807257"
                              y3="-0.854766"
                              z3="4.123584"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761756"
                              y3="-0.931804"
                              z3="5.581529"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.643423"
                              y3="-0.449663"
                              z3="6.00328"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739666"
                              y3="-1.975144"
                              z3="5.895539"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.132472"
                              y3="-0.428266"
                              z3="5.948293"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594178"
                              y3="-0.777424"
                              z3="0.178262"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302947"
                              y3="-0.142846"
                              z3="0.324373"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245826"
                              y3="-0.951352"
                              z3="-0.402316"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967522"
                              y3="-1.440113"
                              z3="-0.288323"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907138"
                              y3="-0.528798"
                              z3="-0.185728"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136995"
                              y3="0.856276"
                              z3="-0.19376"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463711"
                              y3="1.32482"
                              z3="-0.315238"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499411"
                              y3="0.43485"
                              z3="-0.418198"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766788"
                              y3="-2.504161"
                              z3="-0.272727"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015283"
                              y3="1.720402"
                              z3="-0.073005"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64508"
                              y3="2.393138"
                              z3="-0.324978"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517175"
                              y3="0.791455"
                              z3="-0.511892"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247945"
                              y3="1.227889"
                              z3="0.052484"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424676"
                              y3="-0.171485"
                              z3="0.059954"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177632"
                              y3="2.79246"
                              z3="-0.079208"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110268"
                              y3="1.873992"
                              z3="0.151075"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391822"
                              y3="-0.98082"
                              z3="-0.074562"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558481"
                              y3="-1.995169"
                              z3="0.000938"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074658"
                              y3="-1.644162"
                              z3="-0.482215"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59619"
                              y3="-3.764416"
                              z3="0.17993"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82137"
                              y3="-4.11439"
                              z3="1.04586"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962251"
                              y3="-4.380835"
                              z3="-0.459444"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843221"
                              y3="-0.790616"
                              z3="2.977542"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808301"
                              y3="-0.855014"
                              z3="4.123605"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761545"
                              y3="-0.933145"
                              z3="5.581451"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.642511"
                              y3="-0.450705"
                              z3="6.004325"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739892"
                              y3="-1.976724"
                              z3="5.894698"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.133349"
                              y3="-0.430477"
                              z3="5.947785"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594088"
                              y3="-0.77713"
                              z3="0.178109"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302858"
                              y3="-0.142529"
                              z3="0.324116"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245637"
                              y3="-0.951512"
                              z3="-0.402257"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967312"
                              y3="-1.440282"
                              z3="-0.288553"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90694"
                              y3="-0.528974"
                              z3="-0.185741"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136831"
                              y3="0.856098"
                              z3="-0.193294"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463571"
                              y3="1.324651"
                              z3="-0.31449"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499258"
                              y3="0.434692"
                              z3="-0.417643"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76655"
                              y3="-2.504329"
                              z3="-0.273337"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015133"
                              y3="1.720209"
                              z3="-0.072361"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644966"
                              y3="2.392969"
                              z3="-0.32385"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517041"
                              y3="0.791303"
                              z3="-0.511108"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248117"
                              y3="1.227683"
                              z3="0.05288"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424864"
                              y3="-0.171686"
                              z3="0.059931"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177508"
                              y3="2.792266"
                              z3="-0.078213"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110432"
                              y3="1.873775"
                              z3="0.151619"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392033"
                              y3="-0.981003"
                              z3="-0.074824"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558704"
                              y3="-1.995369"
                              z3="0.000381"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074461"
                              y3="-1.644314"
                              z3="-0.482307"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596289"
                              y3="-3.764702"
                              z3="0.178824"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.820948"
                              y3="-4.11506"
                              z3="1.044732"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96251"
                              y3="-4.380966"
                              z3="-0.460605"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.841433"
                              y3="-0.79108"
                              z3="2.9773"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807205"
                              y3="-0.854795"
                              z3="4.123422"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.76128"
                              y3="-0.932091"
                              z3="5.581339"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.642769"
                              y3="-0.449924"
                              z3="6.003429"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739218"
                              y3="-1.975487"
                              z3="5.895165"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.133112"
                              y3="-0.428718"
                              z3="5.947929"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594291"
                              y3="-0.777351"
                              z3="0.177962"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303077"
                              y3="-0.142761"
                              z3="0.323944"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245636"
                              y3="-0.95153"
                              z3="-0.402386"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967314"
                              y3="-1.440307"
                              z3="-0.288672"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906947"
                              y3="-0.529007"
                              z3="-0.185763"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136839"
                              y3="0.856066"
                              z3="-0.193226"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463575"
                              y3="1.324626"
                              z3="-0.314433"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499258"
                              y3="0.434673"
                              z3="-0.417685"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766552"
                              y3="-2.504355"
                              z3="-0.273524"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015144"
                              y3="1.72017"
                              z3="-0.072204"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644971"
                              y3="2.392944"
                              z3="-0.323729"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517038"
                              y3="0.791289"
                              z3="-0.511165"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248102"
                              y3="1.227636"
                              z3="0.053037"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42485"
                              y3="-0.171733"
                              z3="0.0600"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177521"
                              y3="2.792227"
                              z3="-0.07799"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110415"
                              y3="1.873721"
                              z3="0.151845"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392024"
                              y3="-0.981042"
                              z3="-0.074843"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558692"
                              y3="-1.995414"
                              z3="0.0003"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074457"
                              y3="-1.644328"
                              z3="-0.482513"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596268"
                              y3="-3.764758"
                              z3="0.17862"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.820764"
                              y3="-4.115202"
                              z3="1.044537"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962588"
                              y3="-4.380971"
                              z3="-0.460801"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.841166"
                              y3="-0.79118"
                              z3="2.977313"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807107"
                              y3="-0.854763"
                              z3="4.123448"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761398"
                              y3="-0.931893"
                              z3="5.581381"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.642998"
                              y3="-0.449759"
                              z3="6.003281"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739286"
                              y3="-1.975251"
                              z3="5.895329"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.132889"
                              y3="-0.428393"
                              z3="5.948051"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594274"
                              y3="-0.777404"
                              z3="0.178033"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303057"
                              y3="-0.142816"
                              z3="0.324034"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245706"
                              y3="-0.951439"
                              z3="-0.402179"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967387"
                              y3="-1.440205"
                              z3="-0.288385"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907006"
                              y3="-0.528894"
                              z3="-0.185713"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136881"
                              y3="0.85618"
                              z3="-0.193484"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463614"
                              y3="1.324729"
                              z3="-0.314764"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499311"
                              y3="0.434764"
                              z3="-0.41779"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766638"
                              y3="-2.504252"
                              z3="-0.272998"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015171"
                              y3="1.720299"
                              z3="-0.072681"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644997"
                              y3="2.393047"
                              z3="-0.324299"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517088"
                              y3="0.791371"
                              z3="-0.511327"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248072"
                              y3="1.227779"
                              z3="0.05263"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42481"
                              y3="-0.171593"
                              z3="0.059879"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177535"
                              y3="2.792357"
                              z3="-0.0787"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110396"
                              y3="1.873875"
                              z3="0.151265"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391965"
                              y3="-0.980919"
                              z3="-0.074727"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558633"
                              y3="-1.995276"
                              z3="0.000627"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074537"
                              y3="-1.644245"
                              z3="-0.482129"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59629"
                              y3="-3.76456"
                              z3="0.17935"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.821148"
                              y3="-4.114727"
                              z3="1.045285"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962495"
                              y3="-4.380889"
                              z3="-0.460027"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842237"
                              y3="-0.790828"
                              z3="2.977358"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807634"
                              y3="-0.854887"
                              z3="4.123449"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.76127"
                              y3="-0.932597"
                              z3="5.581333"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.6425"
                              y3="-0.450305"
                              z3="6.003823"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739392"
                              y3="-1.976083"
                              z3="5.894872"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.13337"
                              y3="-0.429561"
                              z3="5.947781"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594232"
                              y3="-0.777249"
                              z3="0.177939"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303016"
                              y3="-0.142649"
                              z3="0.323887"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245893"
                              y3="-0.951176"
                              z3="-0.401461"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967576"
                              y3="-1.439907"
                              z3="-0.28747"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907152"
                              y3="-0.528561"
                              z3="-0.185544"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136981"
                              y3="0.856513"
                              z3="-0.194229"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46371"
                              y3="1.325024"
                              z3="-0.315686"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49945"
                              y3="0.435025"
                              z3="-0.417995"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766863"
                              y3="-2.503952"
                              z3="-0.271371"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015222"
                              y3="1.720674"
                              z3="-0.074107"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645058"
                              y3="2.39334"
                              z3="-0.325926"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517225"
                              y3="0.791604"
                              z3="-0.511669"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248019"
                              y3="1.228196"
                              z3="0.05138"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424731"
                              y3="-0.171179"
                              z3="0.059476"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177542"
                              y3="2.792735"
                              z3="-0.080802"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110377"
                              y3="1.874329"
                              z3="0.149481"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391822"
                              y3="-0.980556"
                              z3="-0.0744"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558492"
                              y3="-1.994871"
                              z3="0.001558"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074756"
                              y3="-1.644009"
                              z3="-0.48085"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596381"
                              y3="-3.763995"
                              z3="0.18147"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822577"
                              y3="-4.11333"
                              z3="1.047391"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96199"
                              y3="-4.380705"
                              z3="-0.457881"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845432"
                              y3="-0.789772"
                              z3="2.977482"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809171"
                              y3="-0.855212"
                              z3="4.123444"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760755"
                              y3="-0.934644"
                              z3="5.581164"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640836"
                              y3="-0.451865"
                              z3="6.005492"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.73957"
                              y3="-1.978509"
                              z3="5.893486"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134971"
                              y3="-0.433006"
                              z3="5.946877"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594152"
                              y3="-0.776787"
                              z3="0.17759"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302946"
                              y3="-0.14216"
                              z3="0.323377"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245894"
                              y3="-0.951221"
                              z3="-0.401798"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967584"
                              y3="-1.439963"
                              z3="-0.287775"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907173"
                              y3="-0.528628"
                              z3="-0.185617"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137008"
                              y3="0.856447"
                              z3="-0.194108"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46373"
                              y3="1.324969"
                              z3="-0.315601"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499457"
                              y3="0.43498"
                              z3="-0.418136"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766868"
                              y3="-2.504009"
                              z3="-0.271826"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015264"
                              y3="1.720595"
                              z3="-0.073773"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645084"
                              y3="2.393286"
                              z3="-0.325691"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517226"
                              y3="0.791569"
                              z3="-0.51184"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247969"
                              y3="1.228106"
                              z3="0.051739"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424683"
                              y3="-0.171271"
                              z3="0.059653"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177593"
                              y3="2.792655"
                              z3="-0.080328"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110316"
                              y3="1.874227"
                              z3="0.150003"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391793"
                              y3="-0.980632"
                              z3="-0.074435"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558458"
                              y3="-1.994956"
                              z3="0.001395"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074746"
                              y3="-1.644045"
                              z3="-0.481365"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596289"
                              y3="-3.76411"
                              z3="0.181056"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82215"
                              y3="-4.113617"
                              z3="1.046997"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962077"
                              y3="-4.380737"
                              z3="-0.458274"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844883"
                              y3="-0.789996"
                              z3="2.977524"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809009"
                              y3="-0.855152"
                              z3="4.123514"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761081"
                              y3="-0.934225"
                              z3="5.581272"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.641408"
                              y3="-0.451525"
                              z3="6.005176"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739793"
                              y3="-1.97801"
                              z3="5.893851"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134414"
                              y3="-0.432316"
                              z3="5.947176"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.5941"
                              y3="-0.776897"
                              z3="0.177799"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30288"
                              y3="-0.142279"
                              z3="0.323687"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246045"
                              y3="-0.950886"
                              z3="-0.400274"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967718"
                              y3="-1.439575"
                              z3="-0.286192"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90723"
                              y3="-0.528189"
                              z3="-0.185261"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137007"
                              y3="0.856886"
                              z3="-0.194993"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463745"
                              y3="1.325351"
                              z3="-0.316511"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499548"
                              y3="0.43531"
                              z3="-0.417866"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767048"
                              y3="-2.503617"
                              z3="-0.26928"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015179"
                              y3="1.721099"
                              z3="-0.075807"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645054"
                              y3="2.393667"
                              z3="-0.327562"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517329"
                              y3="0.791856"
                              z3="-0.511591"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248074"
                              y3="1.228675"
                              z3="0.049749"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424758"
                              y3="-0.170705"
                              z3="0.058833"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177461"
                              y3="2.79316"
                              z3="-0.0833"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110482"
                              y3="1.874849"
                              z3="0.147129"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391761"
                              y3="-0.980143"
                              z3="-0.074078"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558441"
                              y3="-1.994406"
                              z3="0.002576"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074953"
                              y3="-1.64375"
                              z3="-0.478914"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596614"
                              y3="-3.763339"
                              z3="0.183868"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82434"
                              y3="-4.111733"
                              z3="1.049768"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961551"
                              y3="-4.380482"
                              z3="-0.455454"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.849177"
                              y3="-0.788425"
                              z3="2.977479"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810757"
                              y3="-0.855527"
                              z3="4.123274"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759703"
                              y3="-0.937001"
                              z3="5.580794"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.638345"
                              y3="-0.453619"
                              z3="6.00741"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.73934"
                              y3="-1.981314"
                              z3="5.891672"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.137373"
                              y3="-0.437052"
                              z3="5.94551"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59419"
                              y3="-0.776259"
                              z3="0.176908"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303008"
                              y3="-0.141588"
                              z3="0.322389"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245989"
                              y3="-0.951004"
                              z3="-0.400808"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967668"
                              y3="-1.439715"
                              z3="-0.286766"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907207"
                              y3="-0.52835"
                              z3="-0.185392"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137003"
                              y3="0.856726"
                              z3="-0.194661"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463736"
                              y3="1.325213"
                              z3="-0.316147"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499513"
                              y3="0.435193"
                              z3="-0.417926"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766981"
                              y3="-2.503759"
                              z3="-0.270216"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015202"
                              y3="1.720913"
                              z3="-0.07507"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645061"
                              y3="2.39353"
                              z3="-0.326838"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517291"
                              y3="0.791757"
                              z3="-0.511626"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248043"
                              y3="1.228462"
                              z3="0.050446"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424732"
                              y3="-0.170918"
                              z3="0.059103"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177495"
                              y3="2.792975"
                              z3="-0.082213"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110432"
                              y3="1.874615"
                              z3="0.14813"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391774"
                              y3="-0.980324"
                              z3="-0.074225"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558448"
                              y3="-1.994609"
                              z3="0.002142"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074879"
                              y3="-1.643853"
                              z3="-0.479781"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596514"
                              y3="-3.763615"
                              z3="0.182855"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823535"
                              y3="-4.112394"
                              z3="1.048787"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961825"
                              y3="-4.380556"
                              z3="-0.456446"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.847658"
                              y3="-0.788975"
                              z3="2.977483"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810118"
                              y3="-0.855385"
                              z3="4.123348"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.76016"
                              y3="-0.935998"
                              z3="5.580953"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.6394"
                              y3="-0.452857"
                              z3="6.006607"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739461"
                              y3="-1.980119"
                              z3="5.892447"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136353"
                              y3="-0.435343"
                              z3="5.946079"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594161"
                              y3="-0.776508"
                              z3="0.177192"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302967"
                              y3="-0.141858"
                              z3="0.322819"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245832"
                              y3="-0.951166"
                              z3="-0.400972"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967497"
                              y3="-1.43989"
                              z3="-0.287141"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907058"
                              y3="-0.528537"
                              z3="-0.185446"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136886"
                              y3="0.856536"
                              z3="-0.194201"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463632"
                              y3="1.325039"
                              z3="-0.315487"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49939"
                              y3="0.435033"
                              z3="-0.417568"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766784"
                              y3="-2.503934"
                              z3="-0.270992"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015106"
                              y3="1.720706"
                              z3="-0.074328"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644982"
                              y3="2.393355"
                              z3="-0.325779"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517178"
                              y3="0.791607"
                              z3="-0.511108"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248153"
                              y3="1.228238"
                              z3="0.051004"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424859"
                              y3="-0.171138"
                              z3="0.0592"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177426"
                              y3="2.792766"
                              z3="-0.081095"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110528"
                              y3="1.874376"
                              z3="0.148916"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39193"
                              y3="-0.980523"
                              z3="-0.074461"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558609"
                              y3="-1.99483"
                              z3="0.001582"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074707"
                              y3="-1.644004"
                              z3="-0.48018"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596546"
                              y3="-3.763925"
                              z3="0.181665"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822939"
                              y3="-4.113137"
                              z3="1.047586"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962097"
                              y3="-4.380672"
                              z3="-0.457683"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845755"
                              y3="-0.78956"
                              z3="2.977321"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809067"
                              y3="-0.855192"
                              z3="4.123258"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760157"
                              y3="-0.934856"
                              z3="5.580951"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640039"
                              y3="-0.452037"
                              z3="6.005645"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738995"
                              y3="-1.978771"
                              z3="5.893105"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.13575"
                              y3="-0.433381"
                              z3="5.946439"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594294"
                              y3="-0.776747"
                              z3="0.177205"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30311"
                              y3="-0.14211"
                              z3="0.322842"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245784"
                              y3="-0.951233"
                              z3="-0.401144"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967449"
                              y3="-1.439966"
                              z3="-0.287363"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907018"
                              y3="-0.528624"
                              z3="-0.18548"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136859"
                              y3="0.85645"
                              z3="-0.1940"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463606"
                              y3="1.324962"
                              z3="-0.31524"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499354"
                              y3="0.434966"
                              z3="-0.417506"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766727"
                              y3="-2.504011"
                              z3="-0.271397"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01509"
                              y3="1.720607"
                              z3="-0.073956"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644964"
                              y3="2.393279"
                              z3="-0.325355"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517143"
                              y3="0.791547"
                              z3="-0.511015"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24817"
                              y3="1.228127"
                              z3="0.051325"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424884"
                              y3="-0.171248"
                              z3="0.059302"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177419"
                              y3="2.792667"
                              z3="-0.080543"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110537"
                              y3="1.874255"
                              z3="0.14937"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39197"
                              y3="-0.980619"
                              z3="-0.074544"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558648"
                              y3="-1.994938"
                              z3="0.001337"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074651"
                              y3="-1.644063"
                              z3="-0.480496"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596537"
                              y3="-3.764074"
                              z3="0.181106"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822589"
                              y3="-4.113509"
                              z3="1.047026"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962237"
                              y3="-4.380721"
                              z3="-0.458255"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844913"
                              y3="-0.789836"
                              z3="2.977281"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808659"
                              y3="-0.855108"
                              z3="4.123253"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760277"
                              y3="-0.934322"
                              z3="5.580988"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640462"
                              y3="-0.451638"
                              z3="6.005208"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738918"
                              y3="-1.978136"
                              z3="5.893464"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135342"
                              y3="-0.432468"
                              z3="5.946662"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594321"
                              y3="-0.776867"
                              z3="0.17729"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303134"
                              y3="-0.142235"
                              z3="0.322959"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245868"
                              y3="-0.951141"
                              z3="-0.401019"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967539"
                              y3="-1.439866"
                              z3="-0.287132"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907096"
                              y3="-0.528516"
                              z3="-0.185447"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136918"
                              y3="0.856559"
                              z3="-0.194262"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463659"
                              y3="1.325062"
                              z3="-0.315603"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499419"
                              y3="0.435057"
                              z3="-0.417679"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766831"
                              y3="-2.503911"
                              z3="-0.270936"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015136"
                              y3="1.720727"
                              z3="-0.074395"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645003"
                              y3="2.393379"
                              z3="-0.325945"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517203"
                              y3="0.791633"
                              z3="-0.511266"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248117"
                              y3="1.228258"
                              z3="0.05098"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42482"
                              y3="-0.171119"
                              z3="0.059225"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177451"
                              y3="2.792788"
                              z3="-0.081202"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110493"
                              y3="1.874396"
                              z3="0.148884"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391889"
                              y3="-0.980503"
                              z3="-0.074418"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558565"
                              y3="-1.994809"
                              z3="0.001655"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074744"
                              y3="-1.643978"
                              z3="-0.480224"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596524"
                              y3="-3.763893"
                              z3="0.1818"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822962"
                              y3="-4.113065"
                              z3="1.047726"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962074"
                              y3="-4.380654"
                              z3="-0.457536"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846022"
                              y3="-0.789491"
                              z3="2.977366"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809251"
                              y3="-0.855215"
                              z3="4.123296"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760237"
                              y3="-0.934986"
                              z3="5.580979"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64004"
                              y3="-0.45211"
                              z3="6.005773"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739151"
                              y3="-1.978923"
                              z3="5.893065"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135745"
                              y3="-0.433618"
                              z3="5.946432"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594253"
                              y3="-0.776728"
                              z3="0.177253"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303064"
                              y3="-0.142089"
                              z3="0.322906"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24604"
                              y3="-0.950937"
                              z3="-0.400625"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96772"
                              y3="-1.439642"
                              z3="-0.286536"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907247"
                              y3="-0.528271"
                              z3="-0.185348"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137029"
                              y3="0.856805"
                              z3="-0.194842"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463759"
                              y3="1.325286"
                              z3="-0.316371"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499549"
                              y3="0.435261"
                              z3="-0.417972"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767045"
                              y3="-2.503685"
                              z3="-0.269809"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015213"
                              y3="1.7210"
                              z3="-0.075419"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645073"
                              y3="2.393603"
                              z3="-0.327235"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517326"
                              y3="0.79182"
                              z3="-0.511705"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248032"
                              y3="1.228556"
                              z3="0.050138"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424712"
                              y3="-0.170824"
                              z3="0.059001"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177493"
                              y3="2.793062"
                              z3="-0.082727"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110431"
                              y3="1.874716"
                              z3="0.147693"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391734"
                              y3="-0.980241"
                              z3="-0.074144"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558407"
                              y3="-1.994516"
                              z3="0.002365"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074939"
                              y3="-1.64379"
                              z3="-0.47946"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59653"
                              y3="-3.763484"
                              z3="0.183372"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823992"
                              y3="-4.112047"
                              z3="1.049274"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961608"
                              y3="-4.380527"
                              z3="-0.455963"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.848559"
                              y3="-0.788687"
                              z3="2.977529"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810557"
                              y3="-0.855436"
                              z3="4.123359"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760013"
                              y3="-0.93649"
                              z3="5.580919"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.63891"
                              y3="-0.453175"
                              z3="6.007087"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739539"
                              y3="-1.98071"
                              z3="5.892097"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136825"
                              y3="-0.436248"
                              z3="5.945814"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594137"
                              y3="-0.776403"
                              z3="0.177092"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302947"
                              y3="-0.141751"
                              z3="0.322692"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245936"
                              y3="-0.951069"
                              z3="-0.400916"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967612"
                              y3="-1.439789"
                              z3="-0.286948"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907159"
                              y3="-0.528432"
                              z3="-0.185421"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136965"
                              y3="0.856643"
                              z3="-0.194467"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463701"
                              y3="1.32514"
                              z3="-0.315884"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499471"
                              y3="0.435129"
                              z3="-0.41781"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766916"
                              y3="-2.503833"
                              z3="-0.270571"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015172"
                              y3="1.720819"
                              z3="-0.074738"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645034"
                              y3="2.393457"
                              z3="-0.326403"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517251"
                              y3="0.7917"
                              z3="-0.511456"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248077"
                              y3="1.228357"
                              z3="0.050711"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42477"
                              y3="-0.171022"
                              z3="0.059164"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177474"
                              y3="2.79288"
                              z3="-0.081715"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11046"
                              y3="1.874501"
                              z3="0.148506"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391823"
                              y3="-0.980415"
                              z3="-0.074319"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558497"
                              y3="-1.994711"
                              z3="0.001901"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07482"
                              y3="-1.643911"
                              z3="-0.480005"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596514"
                              y3="-3.763755"
                              z3="0.182335"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823311"
                              y3="-4.11272"
                              z3="1.04825"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961897"
                              y3="-4.380611"
                              z3="-0.457005"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846948"
                              y3="-0.789214"
                              z3="2.977439"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809745"
                              y3="-0.855287"
                              z3="4.123334"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760194"
                              y3="-0.935496"
                              z3="5.580976"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639676"
                              y3="-0.452457"
                              z3="6.006247"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739329"
                              y3="-1.97953"
                              z3="5.892752"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136092"
                              y3="-0.434526"
                              z3="5.946228"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.5942"
                              y3="-0.776624"
                              z3="0.177218"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303008"
                              y3="-0.141983"
                              z3="0.322873"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246054"
                              y3="-0.950978"
                              z3="-0.401009"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967744"
                              y3="-1.439697"
                              z3="-0.286869"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907284"
                              y3="-0.528339"
                              z3="-0.18543"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137069"
                              y3="0.856738"
                              z3="-0.194728"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463789"
                              y3="1.325233"
                              z3="-0.316314"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499566"
                              y3="0.43522"
                              z3="-0.41816"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767067"
                              y3="-2.503742"
                              z3="-0.270294"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015267"
                              y3="1.720918"
                              z3="-0.07507"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645105"
                              y3="2.393551"
                              z3="-0.327029"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517334"
                              y3="0.791791"
                              z3="-0.511939"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247966"
                              y3="1.22846"
                              z3="0.05053"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424647"
                              y3="-0.170923"
                              z3="0.059204"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177553"
                              y3="2.79298"
                              z3="-0.082235"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110354"
                              y3="1.874606"
                              z3="0.148263"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391688"
                              y3="-0.980322"
                              z3="-0.074171"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558354"
                              y3="-1.994609"
                              z3="0.002203"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074942"
                              y3="-1.643821"
                              z3="-0.480036"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596433"
                              y3="-3.763604"
                              z3="0.182938"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823507"
                              y3="-4.112357"
                              z3="1.048866"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961742"
                              y3="-4.380542"
                              z3="-0.456367"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.848014"
                              y3="-0.788928"
                              z3="2.977595"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81042"
                              y3="-0.855383"
                              z3="4.123455"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760399"
                              y3="-0.93606"
                              z3="5.581055"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.63956"
                              y3="-0.452828"
                              z3="6.006771"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739813"
                              y3="-1.980196"
                              z3="5.892507"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136194"
                              y3="-0.435529"
                              z3="5.946157"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594064"
                              y3="-0.776519"
                              z3="0.177336"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30286"
                              y3="-0.141877"
                              z3="0.323048"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246205"
                              y3="-0.950841"
                              z3="-0.400963"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967909"
                              y3="-1.439553"
                              z3="-0.286621"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907434"
                              y3="-0.528185"
                              z3="-0.185412"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137189"
                              y3="0.856893"
                              z3="-0.195134"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463894"
                              y3="1.325379"
                              z3="-0.316918"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499686"
                              y3="0.435357"
                              z3="-0.418543"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767256"
                              y3="-2.503598"
                              z3="-0.269714"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015371"
                              y3="1.721086"
                              z3="-0.075673"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645189"
                              y3="2.393697"
                              z3="-0.327956"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517442"
                              y3="0.791922"
                              z3="-0.512471"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247847"
                              y3="1.228639"
                              z3="0.050115"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424511"
                              y3="-0.170745"
                              z3="0.059168"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177631"
                              y3="2.79315"
                              z3="-0.083146"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110244"
                              y3="1.874797"
                              z3="0.147688"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391527"
                              y3="-0.980161"
                              z3="-0.073962"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558186"
                              y3="-1.994431"
                              z3="0.002674"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075104"
                              y3="-1.643691"
                              z3="-0.479819"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596356"
                              y3="-3.763354"
                              z3="0.183936"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824046"
                              y3="-4.111732"
                              z3="1.049853"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96139"
                              y3="-4.380463"
                              z3="-0.455362"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.849718"
                              y3="-0.788425"
                              z3="2.977781"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811408"
                              y3="-0.855518"
                              z3="4.123581"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760499"
                              y3="-0.936998"
                              z3="5.581104"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639096"
                              y3="-0.453463"
                              z3="6.00764"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740344"
                              y3="-1.981311"
                              z3="5.89199"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136627"
                              y3="-0.437199"
                              z3="5.945896"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593915"
                              y3="-0.776326"
                              z3="0.177391"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.3027"
                              y3="-0.141683"
                              z3="0.323154"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246064"
                              y3="-0.950976"
                              z3="-0.401048"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967755"
                              y3="-1.439696"
                              z3="-0.286894"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907297"
                              y3="-0.528339"
                              z3="-0.18544"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13708"
                              y3="0.856738"
                              z3="-0.19474"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463798"
                              y3="1.325235"
                              z3="-0.31634"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499575"
                              y3="0.435223"
                              z3="-0.4182"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767079"
                              y3="-2.503742"
                              z3="-0.270318"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015279"
                              y3="1.720918"
                              z3="-0.075065"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645114"
                              y3="2.393553"
                              z3="-0.327055"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517341"
                              y3="0.791794"
                              z3="-0.511988"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247952"
                              y3="1.228458"
                              z3="0.05055"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424632"
                              y3="-0.170924"
                              z3="0.059223"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177563"
                              y3="2.79298"
                              z3="-0.082228"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110339"
                              y3="1.874604"
                              z3="0.148295"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391673"
                              y3="-0.980323"
                              z3="-0.074163"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558338"
                              y3="-1.99461"
                              z3="0.002209"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074952"
                              y3="-1.643818"
                              z3="-0.480086"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596412"
                              y3="-3.763606"
                              z3="0.182946"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823509"
                              y3="-4.112353"
                              z3="1.048871"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961704"
                              y3="-4.380548"
                              z3="-0.456365"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.848082"
                              y3="-0.78892"
                              z3="2.977615"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810479"
                              y3="-0.855377"
                              z3="4.123475"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760442"
                              y3="-0.936061"
                              z3="5.581073"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639587"
                              y3="-0.452811"
                              z3="6.006803"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739876"
                              y3="-1.980199"
                              z3="5.892519"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136166"
                              y3="-0.435552"
                              z3="5.946166"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594047"
                              y3="-0.776521"
                              z3="0.177363"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302841"
                              y3="-0.141883"
                              z3="0.3231"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246078"
                              y3="-0.95099"
                              z3="-0.401245"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967776"
                              y3="-1.439717"
                              z3="-0.287054"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907323"
                              y3="-0.528366"
                              z3="-0.185481"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137107"
                              y3="0.856711"
                              z3="-0.1947"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463819"
                              y3="1.325215"
                              z3="-0.316342"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499589"
                              y3="0.435209"
                              z3="-0.418318"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767099"
                              y3="-2.503763"
                              z3="-0.270539"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015313"
                              y3="1.720884"
                              z3="-0.074913"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645135"
                              y3="2.393534"
                              z3="-0.326997"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517351"
                              y3="0.791786"
                              z3="-0.51214"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247912"
                              y3="1.228417"
                              z3="0.050735"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424592"
                              y3="-0.170966"
                              z3="0.059328"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177598"
                              y3="2.792946"
                              z3="-0.082017"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110294"
                              y3="1.874557"
                              z3="0.148564"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391642"
                              y3="-0.980357"
                              z3="-0.074166"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558302"
                              y3="-1.994649"
                              z3="0.002148"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074961"
                              y3="-1.643828"
                              z3="-0.480375"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59636"
                              y3="-3.763657"
                              z3="0.182768"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823268"
                              y3="-4.112488"
                              z3="1.048708"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961773"
                              y3="-4.380548"
                              z3="-0.456523"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.847863"
                              y3="-0.789026"
                              z3="2.977657"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810446"
                              y3="-0.85536"
                              z3="4.123531"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760651"
                              y3="-0.935884"
                              z3="5.581147"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639912"
                              y3="-0.452666"
                              z3="6.006672"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740045"
                              y3="-1.979987"
                              z3="5.89271"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.13585"
                              y3="-0.435255"
                              z3="5.94634"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594002"
                              y3="-0.776569"
                              z3="0.177493"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302789"
                              y3="-0.141936"
                              z3="0.323287"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246088"
                              y3="-0.950969"
                              z3="-0.401153"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967784"
                              y3="-1.439693"
                              z3="-0.286958"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907327"
                              y3="-0.528339"
                              z3="-0.185461"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137107"
                              y3="0.856739"
                              z3="-0.194758"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46382"
                              y3="1.325239"
                              z3="-0.316401"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499595"
                              y3="0.43523"
                              z3="-0.418303"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76711"
                              y3="-2.503739"
                              z3="-0.270383"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015308"
                              y3="1.720916"
                              z3="-0.075042"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645133"
                              y3="2.393558"
                              z3="-0.327115"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517358"
                              y3="0.791804"
                              z3="-0.512125"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247917"
                              y3="1.228454"
                              z3="0.05061"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424595"
                              y3="-0.170929"
                              z3="0.059277"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177591"
                              y3="2.792979"
                              z3="-0.082204"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110303"
                              y3="1.874597"
                              z3="0.148384"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391639"
                              y3="-0.980326"
                              z3="-0.074144"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558301"
                              y3="-1.994614"
                              z3="0.002224"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074974"
                              y3="-1.64381"
                              z3="-0.480225"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596375"
                              y3="-3.763607"
                              z3="0.182955"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82341"
                              y3="-4.112361"
                              z3="1.048893"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961727"
                              y3="-4.380536"
                              z3="-0.456335"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.848137"
                              y3="-0.788919"
                              z3="2.977651"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81056"
                              y3="-0.855381"
                              z3="4.123512"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760568"
                              y3="-0.936063"
                              z3="5.581113"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639718"
                              y3="-0.452796"
                              z3="6.006812"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.74003"
                              y3="-1.980201"
                              z3="5.892563"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136038"
                              y3="-0.435567"
                              z3="5.946232"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594007"
                              y3="-0.776528"
                              z3="0.17744"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302795"
                              y3="-0.141893"
                              z3="0.323215"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246036"
                              y3="-0.950214"
                              z3="-0.395123"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967604"
                              y3="-1.43879"
                              z3="-0.281672"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906893"
                              y3="-0.527278"
                              z3="-0.184134"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136549"
                              y3="0.857784"
                              z3="-0.196554"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463396"
                              y3="1.326121"
                              z3="-0.317341"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499419"
                              y3="0.435967"
                              z3="-0.415392"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767019"
                              y3="-2.502818"
                              z3="-0.262683"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014467"
                              y3="1.722138"
                              z3="-0.080547"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64462"
                              y3="2.394426"
                              z3="-0.330437"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517286"
                              y3="0.792415"
                              z3="-0.508526"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248906"
                              y3="1.229854"
                              z3="0.044462"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425514"
                              y3="-0.169522"
                              z3="0.056137"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176624"
                              y3="2.794206"
                              z3="-0.090044"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111485"
                              y3="1.876153"
                              z3="0.139415"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392215"
                              y3="-0.979135"
                              z3="-0.073642"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558958"
                              y3="-1.993262"
                              z3="0.004858"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075115"
                              y3="-1.643164"
                              z3="-0.471166"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597956"
                              y3="-3.76172"
                              z3="0.189799"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.831348"
                              y3="-4.107474"
                              z3="1.055243"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959834"
                              y3="-4.38012"
                              z3="-0.450038"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.858541"
                              y3="-0.784582"
                              z3="2.976745"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.813578"
                              y3="-0.855976"
                              z3="4.12204"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.75438"
                              y3="-0.942903"
                              z3="5.578926"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.628708"
                              y3="-0.457788"
                              z3="6.012385"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.736134"
                              y3="-1.988401"
                              z3="5.885916"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.146665"
                              y3="-0.44763"
                              z3="5.940218"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594993"
                              y3="-0.774897"
                              z3="0.173599"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303994"
                              y3="-0.140146"
                              z3="0.317833"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246567"
                              y3="-0.950478"
                              z3="-0.400451"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.9683"
                              y3="-1.439184"
                              z3="-0.285705"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907763"
                              y3="-0.527808"
                              z3="-0.185236"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137423"
                              y3="0.857276"
                              z3="-0.196042"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464094"
                              y3="1.325751"
                              z3="-0.318205"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49995"
                              y3="0.435717"
                              z3="-0.419142"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767722"
                              y3="-2.50323"
                              z3="-0.267942"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015532"
                              y3="1.72148"
                              z3="-0.077229"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64532"
                              y3="2.394071"
                              z3="-0.330092"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51768"
                              y3="0.792277"
                              z3="-0.51338"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24765"
                              y3="1.229044"
                              z3="0.048901"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424249"
                              y3="-0.170357"
                              z3="0.058922"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177718"
                              y3="2.793549"
                              z3="-0.085507"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110099"
                              y3="1.87521"
                              z3="0.145965"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391183"
                              y3="-0.979787"
                              z3="-0.073453"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557825"
                              y3="-1.994016"
                              z3="0.003839"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075511"
                              y3="-1.643336"
                              z3="-0.478771"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596364"
                              y3="-3.762748"
                              z3="0.186301"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.825856"
                              y3="-4.110243"
                              z3="1.052097"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960602"
                              y3="-4.380198"
                              z3="-0.453123"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.854481"
                              y3="-0.787051"
                              z3="2.978141"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.813925"
                              y3="-0.855778"
                              z3="4.123767"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.76023"
                              y3="-0.939299"
                              z3="5.581075"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.63716"
                              y3="-0.454865"
                              z3="6.010004"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.741217"
                              y3="-1.984051"
                              z3="5.890538"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.138453"
                              y3="-0.441485"
                              z3="5.944735"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593634"
                              y3="-0.775932"
                              z3="0.177244"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30241"
                              y3="-0.141283"
                              z3="0.323026"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246577"
                              y3="-0.950342"
                              z3="-0.399501"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968292"
                              y3="-1.439026"
                              z3="-0.284865"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907711"
                              y3="-0.527632"
                              z3="-0.185023"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137346"
                              y3="0.857452"
                              z3="-0.196342"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464035"
                              y3="1.325905"
                              z3="-0.318374"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499935"
                              y3="0.435852"
                              z3="-0.418696"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767735"
                              y3="-2.503071"
                              z3="-0.266714"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015408"
                              y3="1.721688"
                              z3="-0.078152"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645239"
                              y3="2.394226"
                              z3="-0.330652"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51768"
                              y3="0.792396"
                              z3="-0.512827"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247794"
                              y3="1.229284"
                              z3="0.04787"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424377"
                              y3="-0.170116"
                              z3="0.058408"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177572"
                              y3="2.793758"
                              z3="-0.086831"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110278"
                              y3="1.875474"
                              z3="0.144448"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391253"
                              y3="-0.979587"
                              z3="-0.073363"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557902"
                              y3="-1.993784"
                              z3="0.004322"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075554"
                              y3="-1.643215"
                              z3="-0.477335"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596598"
                              y3="-3.762405"
                              z3="0.187524"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.826825"
                              y3="-4.109391"
                              z3="1.053331"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960597"
                              y3="-4.380052"
                              z3="-0.451848"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.856403"
                              y3="-0.786263"
                              z3="2.977966"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.814515"
                              y3="-0.855899"
                              z3="4.123489"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759244"
                              y3="-0.940511"
                              z3="5.580676"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.635332"
                              y3="-0.455708"
                              z3="6.010915"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740689"
                              y3="-1.985501"
                              z3="5.889375"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.140223"
                              y3="-0.443639"
                              z3="5.943697"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593771"
                              y3="-0.775659"
                              z3="0.176617"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302578"
                              y3="-0.140989"
                              z3="0.322162"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24636"
                              y3="-0.950748"
                              z3="-0.401071"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968085"
                              y3="-1.439479"
                              z3="-0.28657"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907593"
                              y3="-0.528125"
                              z3="-0.185418"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137305"
                              y3="0.856956"
                              z3="-0.195357"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463986"
                              y3="1.325463"
                              z3="-0.317294"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499799"
                              y3="0.435455"
                              z3="-0.418862"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767466"
                              y3="-2.503529"
                              z3="-0.269492"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015471"
                              y3="1.72114"
                              z3="-0.075934"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645248"
                              y3="2.393787"
                              z3="-0.32849"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517536"
                              y3="0.792038"
                              z3="-0.512901"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247722"
                              y3="1.228679"
                              z3="0.050003"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424354"
                              y3="-0.170716"
                              z3="0.059228"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177701"
                              y3="2.793207"
                              z3="-0.08357"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110131"
                              y3="1.874827"
                              z3="0.147535"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39135"
                              y3="-0.980124"
                              z3="-0.073807"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557992"
                              y3="-1.994387"
                              z3="0.002946"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075272"
                              y3="-1.643586"
                              z3="-0.479882"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596268"
                              y3="-3.763265"
                              z3="0.184337"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824431"
                              y3="-4.111512"
                              z3="1.050184"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961128"
                              y3="-4.380363"
                              z3="-0.455067"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.851469"
                              y3="-0.788052"
                              z3="2.978003"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812401"
                              y3="-0.855502"
                              z3="4.123756"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760625"
                              y3="-0.937402"
                              z3="5.581227"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.638729"
                              y3="-0.453552"
                              z3="6.00842"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740798"
                              y3="-1.981809"
                              z3="5.891819"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136966"
                              y3="-0.438141"
                              z3="5.94561"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593733"
                              y3="-0.776313"
                              z3="0.17748"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302505"
                              y3="-0.141701"
                              z3="0.323446"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246072"
                              y3="-0.951101"
                              z3="-0.40174"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967781"
                              y3="-1.439864"
                              z3="-0.287571"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907342"
                              y3="-0.528543"
                              z3="-0.185582"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137128"
                              y3="0.856537"
                              z3="-0.194381"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463827"
                              y3="1.32508"
                              z3="-0.316014"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499584"
                              y3="0.435105"
                              z3="-0.418387"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767104"
                              y3="-2.503915"
                              z3="-0.271379"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01535"
                              y3="1.720675"
                              z3="-0.074187"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645143"
                              y3="2.393402"
                              z3="-0.326337"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517337"
                              y3="0.79171"
                              z3="-0.512192"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247863"
                              y3="1.22817"
                              z3="0.051453"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424545"
                              y3="-0.171213"
                              z3="0.059627"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177634"
                              y3="2.792742"
                              z3="-0.080964"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110231"
                              y3="1.874282"
                              z3="0.149592"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391612"
                              y3="-0.980571"
                              z3="-0.074255"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558259"
                              y3="-1.99489"
                              z3="0.001725"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074946"
                              y3="-1.643915"
                              z3="-0.481179"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596246"
                              y3="-3.763993"
                              z3="0.181645"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822893"
                              y3="-4.113278"
                              z3="1.047471"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961674"
                              y3="-4.380656"
                              z3="-0.457857"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.847262"
                              y3="-0.789398"
                              z3="2.977753"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810278"
                              y3="-0.855079"
                              z3="4.123678"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761014"
                              y3="-0.934819"
                              z3="5.581353"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640662"
                              y3="-0.451793"
                              z3="6.006297"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740037"
                              y3="-1.978755"
                              z3="5.893451"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135116"
                              y3="-0.433592"
                              z3="5.946637"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593934"
                              y3="-0.776835"
                              z3="0.177765"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302702"
                              y3="-0.142249"
                              z3="0.323855"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246046"
                              y3="-0.951108"
                              z3="-0.401632"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967749"
                              y3="-1.439866"
                              z3="-0.287502"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907309"
                              y3="-0.528543"
                              z3="-0.185553"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137099"
                              y3="0.856537"
                              z3="-0.19435"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463804"
                              y3="1.325073"
                              z3="-0.315943"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499562"
                              y3="0.435095"
                              z3="-0.418279"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76707"
                              y3="-2.503916"
                              z3="-0.271311"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015319"
                              y3="1.720677"
                              z3="-0.0742"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645124"
                              y3="2.393394"
                              z3="-0.326267"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51732"
                              y3="0.791697"
                              z3="-0.512058"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247897"
                              y3="1.228176"
                              z3="0.051401"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424581"
                              y3="-0.171207"
                              z3="0.059579"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17761"
                              y3="2.792741"
                              z3="-0.080981"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110268"
                              y3="1.874289"
                              z3="0.149508"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391648"
                              y3="-0.980564"
                              z3="-0.07427"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558303"
                              y3="-1.994881"
                              z3="0.001707"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074921"
                              y3="-1.643925"
                              z3="-0.481042"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.59628"
                              y3="-3.763992"
                              z3="0.181638"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822979"
                              y3="-4.113273"
                              z3="1.04745"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961647"
                              y3="-4.380672"
                              z3="-0.457883"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.847207"
                              y3="-0.789385"
                              z3="2.9777"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.8102"
                              y3="-0.855074"
                              z3="4.123624"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760882"
                              y3="-0.934816"
                              z3="5.581299"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640518"
                              y3="-0.451795"
                              z3="6.006273"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739892"
                              y3="-1.97875"
                              z3="5.893401"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135257"
                              y3="-0.433581"
                              z3="5.946547"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593982"
                              y3="-0.776839"
                              z3="0.17769"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302755"
                              y3="-0.142248"
                              z3="0.323732"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246781"
                              y3="-0.950903"
                              z3="-0.404747"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968624"
                              y3="-1.439731"
                              z3="-0.289298"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908246"
                              y3="-0.528467"
                              z3="-0.186203"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137955"
                              y3="0.856623"
                              z3="-0.195165"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464508"
                              y3="1.325229"
                              z3="-0.318114"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500207"
                              y3="0.435307"
                              z3="-0.42159"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768017"
                              y3="-2.503794"
                              z3="-0.272949"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016243"
                              y3="1.720697"
                              z3="-0.073796"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645767"
                              y3="2.393557"
                              z3="-0.328569"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517847"
                              y3="0.791967"
                              z3="-0.516428"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246822"
                              y3="1.228126"
                              z3="0.053007"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423462"
                              y3="-0.171274"
                              z3="0.061161"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178473"
                              y3="2.792769"
                              z3="-0.080643"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109132"
                              y3="1.874184"
                              z3="0.152014"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390593"
                              y3="-0.980565"
                              z3="-0.073613"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557161"
                              y3="-1.994911"
                              z3="0.002251"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075606"
                              y3="-1.643674"
                              z3="-0.48507"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595088"
                              y3="-3.764017"
                              z3="0.182027"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.821599"
                              y3="-4.113345"
                              z3="1.047869"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960686"
                              y3="-4.380614"
                              z3="-0.457443"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.849414"
                              y3="-0.789471"
                              z3="2.979248"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.813126"
                              y3="-0.855194"
                              z3="4.125195"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.764692"
                              y3="-0.93503"
                              z3="5.582897"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.644312"
                              y3="-0.45157"
                              z3="6.007397"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.74443"
                              y3="-1.978988"
                              z3="5.894959"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.131502"
                              y3="-0.434287"
                              z3="5.948678"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592749"
                              y3="-0.776942"
                              z3="0.180003"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30136"
                              y3="-0.142442"
                              z3="0.327201"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246369"
                              y3="-0.951087"
                              z3="-0.403505"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968143"
                              y3="-1.439892"
                              z3="-0.288767"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907749"
                              y3="-0.528609"
                              z3="-0.185969"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137515"
                              y3="0.856475"
                              z3="-0.194541"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464145"
                              y3="1.325059"
                              z3="-0.316764"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499858"
                              y3="0.435121"
                              z3="-0.419928"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767487"
                              y3="-2.503949"
                              z3="-0.272749"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015792"
                              y3="1.720569"
                              z3="-0.073538"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645446"
                              y3="2.393385"
                              z3="-0.326908"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517557"
                              y3="0.791761"
                              z3="-0.514194"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247347"
                              y3="1.22802"
                              z3="0.052616"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424018"
                              y3="-0.171371"
                              z3="0.060503"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178067"
                              y3="2.792636"
                              z3="-0.080124"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109673"
                              y3="1.874096"
                              z3="0.151357"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391142"
                              y3="-0.980678"
                              z3="-0.074058"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557753"
                              y3="-1.995021"
                              z3="0.001694"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075206"
                              y3="-1.643872"
                              z3="-0.48358"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595601"
                              y3="-3.764176"
                              z3="0.181174"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82162"
                              y3="-4.11373"
                              z3="1.047055"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961454"
                              y3="-4.380666"
                              z3="-0.458252"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.847434"
                              y3="-0.789772"
                              z3="2.978478"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811278"
                              y3="-0.855047"
                              z3="4.124453"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.763033"
                              y3="-0.934284"
                              z3="5.582193"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.643022"
                              y3="-0.45119"
                              z3="6.006352"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.742193"
                              y3="-1.978111"
                              z3="5.894668"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.132799"
                              y3="-0.432854"
                              z3="5.94793"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593364"
                              y3="-0.777047"
                              z3="0.178965"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302047"
                              y3="-0.142522"
                              z3="0.325715"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245973"
                              y3="-0.951261"
                              z3="-0.402238"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967681"
                              y3="-1.44005"
                              z3="-0.288198"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907269"
                              y3="-0.528756"
                              z3="-0.185711"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137081"
                              y3="0.856323"
                              z3="-0.193909"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46378"
                              y3="1.324895"
                              z3="-0.315422"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499512"
                              y3="0.434946"
                              z3="-0.41827"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766982"
                              y3="-2.504104"
                              z3="-0.272493"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015332"
                              y3="1.720428"
                              z3="-0.073265"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645116"
                              y3="2.393218"
                              z3="-0.325281"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517266"
                              y3="0.791573"
                              z3="-0.511989"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24788"
                              y3="1.227889"
                              z3="0.052244"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424576"
                              y3="-0.171495"
                              z3="0.059852"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177637"
                              y3="2.792493"
                              z3="-0.079585"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11023"
                              y3="1.873972"
                              z3="0.150728"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391682"
                              y3="-0.980812"
                              z3="-0.074486"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558325"
                              y3="-1.995159"
                              z3="0.001119"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074827"
                              y3="-1.644054"
                              z3="-0.482062"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596174"
                              y3="-3.764363"
                              z3="0.180229"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.821773"
                              y3="-4.114185"
                              z3="1.046111"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962238"
                              y3="-4.380706"
                              z3="-0.459217"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.8454"
                              y3="-0.790126"
                              z3="2.977746"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.8094"
                              y3="-0.854886"
                              z3="4.123754"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761363"
                              y3="-0.933487"
                              z3="5.581533"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.641721"
                              y3="-0.450755"
                              z3="6.005343"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739931"
                              y3="-1.977173"
                              z3="5.894438"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.1341"
                              y3="-0.431361"
                              z3="5.947221"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593974"
                              y3="-0.777158"
                              z3="0.177919"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302739"
                              y3="-0.142604"
                              z3="0.324161"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245714"
                              y3="-0.951383"
                              z3="-0.401485"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967382"
                              y3="-1.44016"
                              z3="-0.287872"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906959"
                              y3="-0.528858"
                              z3="-0.185551"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136806"
                              y3="0.856217"
                              z3="-0.19349"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463551"
                              y3="1.324778"
                              z3="-0.31457"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49929"
                              y3="0.434822"
                              z3="-0.417253"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766654"
                              y3="-2.504211"
                              z3="-0.272373"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015048"
                              y3="1.720329"
                              z3="-0.073042"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644911"
                              y3="2.393098"
                              z3="-0.324232"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517078"
                              y3="0.791439"
                              z3="-0.510641"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24821"
                              y3="1.227801"
                              z3="0.052071"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424928"
                              y3="-0.171576"
                              z3="0.059479"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177382"
                              y3="2.79239"
                              z3="-0.079179"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110571"
                              y3="1.873891"
                              z3="0.150421"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392026"
                              y3="-0.980898"
                              z3="-0.074753"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558695"
                              y3="-1.995249"
                              z3="0.000721"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074576"
                              y3="-1.644183"
                              z3="-0.481174"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596505"
                              y3="-3.7645"
                              z3="0.179573"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.821982"
                              y3="-4.114513"
                              z3="1.04541"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962506"
                              y3="-4.380793"
                              z3="-0.459956"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844034"
                              y3="-0.790382"
                              z3="2.977299"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808192"
                              y3="-0.854775"
                              z3="4.123334"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760351"
                              y3="-0.932914"
                              z3="5.581144"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640969"
                              y3="-0.450411"
                              z3="6.004671"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738545"
                              y3="-1.976496"
                              z3="5.894369"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134852"
                              y3="-0.430317"
                              z3="5.946818"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594363"
                              y3="-0.777237"
                              z3="0.177297"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303175"
                              y3="-0.142666"
                              z3="0.323239"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24571"
                              y3="-0.951383"
                              z3="-0.401453"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967376"
                              y3="-1.44016"
                              z3="-0.287852"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906953"
                              y3="-0.528857"
                              z3="-0.185549"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136798"
                              y3="0.856219"
                              z3="-0.193494"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463545"
                              y3="1.324779"
                              z3="-0.314561"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499286"
                              y3="0.434822"
                              z3="-0.417226"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766648"
                              y3="-2.50421"
                              z3="-0.272346"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015039"
                              y3="1.720332"
                              z3="-0.073061"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644905"
                              y3="2.3931"
                              z3="-0.324226"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517075"
                              y3="0.791439"
                              z3="-0.510601"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248219"
                              y3="1.227805"
                              z3="0.052044"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424935"
                              y3="-0.171572"
                              z3="0.059461"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177372"
                              y3="2.792394"
                              z3="-0.079203"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11058"
                              y3="1.873896"
                              z3="0.150381"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392034"
                              y3="-0.980896"
                              z3="-0.074757"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558703"
                              y3="-1.995246"
                              z3="0.000723"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074572"
                              y3="-1.644183"
                              z3="-0.481125"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596515"
                              y3="-3.764493"
                              z3="0.179594"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822027"
                              y3="-4.114492"
                              z3="1.045427"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962489"
                              y3="-4.380798"
                              z3="-0.45994"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844048"
                              y3="-0.790364"
                              z3="2.977287"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808184"
                              y3="-0.85477"
                              z3="4.12332"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760314"
                              y3="-0.932932"
                              z3="5.581128"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640916"
                              y3="-0.450425"
                              z3="6.004682"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738514"
                              y3="-1.976519"
                              z3="5.894334"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134903"
                              y3="-0.430352"
                              z3="5.946792"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594371"
                              y3="-0.777232"
                              z3="0.177279"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303182"
                              y3="-0.14266"
                              z3="0.323219"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245319"
                              y3="-0.951553"
                              z3="-0.400135"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966909"
                              y3="-1.440323"
                              z3="-0.28737"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90647"
                              y3="-0.528989"
                              z3="-0.185582"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136342"
                              y3="0.856113"
                              z3="-0.19326"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463163"
                              y3="1.324664"
                              z3="-0.313499"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498941"
                              y3="0.434672"
                              z3="-0.415616"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766157"
                              y3="-2.504374"
                              z3="-0.271971"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01455"
                              y3="1.720282"
                              z3="-0.073159"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64456"
                              y3="2.39299"
                              z3="-0.322843"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516806"
                              y3="0.791271"
                              z3="-0.508179"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248748"
                              y3="1.227768"
                              z3="0.051401"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425432"
                              y3="-0.171598"
                              z3="0.058779"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.1769"
                              y3="2.792358"
                              z3="-0.079131"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111096"
                              y3="1.873906"
                              z3="0.149343"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39255"
                              y3="-0.980987"
                              z3="-0.075256"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559257"
                              y3="-1.995332"
                              z3="0.000268"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074224"
                              y3="-1.64437"
                              z3="-0.479249"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596982"
                              y3="-3.764461"
                              z3="0.179418"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824447"
                              y3="-4.11413"
                              z3="1.044876"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960904"
                              y3="-4.381377"
                              z3="-0.460684"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842807"
                              y3="-0.7903"
                              z3="2.976488"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806793"
                              y3="-0.854361"
                              z3="4.122531"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.758613"
                              y3="-0.932519"
                              z3="5.580329"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639157"
                              y3="-0.450184"
                              z3="6.004173"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.736574"
                              y3="-1.976138"
                              z3="5.893381"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136629"
                              y3="-0.429892"
                              z3="5.945867"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59487"
                              y3="-0.777239"
                              z3="0.176533"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303591"
                              y3="-0.142651"
                              z3="0.322823"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244934"
                              y3="-0.951592"
                              z3="-0.398103"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966455"
                              y3="-1.440312"
                              z3="-0.285967"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905948"
                              y3="-0.528963"
                              z3="-0.184899"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13587"
                              y3="0.856101"
                              z3="-0.192614"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462775"
                              y3="1.324608"
                              z3="-0.312172"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498591"
                              y3="0.434608"
                              z3="-0.413614"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765666"
                              y3="-2.504353"
                              z3="-0.270651"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014033"
                              y3="1.720267"
                              z3="-0.073459"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644188"
                              y3="2.392921"
                              z3="-0.321652"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516504"
                              y3="0.791176"
                              z3="-0.505813"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249389"
                              y3="1.227797"
                              z3="0.050331"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426142"
                              y3="-0.171564"
                              z3="0.057726"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176423"
                              y3="2.792321"
                              z3="-0.079474"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111832"
                              y3="1.87393"
                              z3="0.147737"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393164"
                              y3="-0.980942"
                              z3="-0.075528"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559918"
                              y3="-1.995268"
                              z3="0.000062"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073861"
                              y3="-1.64443"
                              z3="-0.476797"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597815"
                              y3="-3.764474"
                              z3="0.179142"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824355"
                              y3="-4.114316"
                              z3="1.044771"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962818"
                              y3="-4.38101"
                              z3="-0.460723"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.84187"
                              y3="-0.790235"
                              z3="2.97568"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805126"
                              y3="-0.854518"
                              z3="4.121692"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756143"
                              y3="-0.932584"
                              z3="5.579463"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636584"
                              y3="-0.450328"
                              z3="6.003653"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.733775"
                              y3="-1.976154"
                              z3="5.892702"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139198"
                              y3="-0.42971"
                              z3="5.944429"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595692"
                              y3="-0.777186"
                              z3="0.17476"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304673"
                              y3="-0.142546"
                              z3="0.319594"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244688"
                              y3="-0.951641"
                              z3="-0.39685"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966158"
                              y3="-1.440342"
                              z3="-0.285201"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905618"
                              y3="-0.528979"
                              z3="-0.184622"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135551"
                              y3="0.856085"
                              z3="-0.192329"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462511"
                              y3="1.324571"
                              z3="-0.311386"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498363"
                              y3="0.434555"
                              z3="-0.412352"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765351"
                              y3="-2.504379"
                              z3="-0.269905"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013665"
                              y3="1.720263"
                              z3="-0.073692"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.643938"
                              y3="2.392882"
                              z3="-0.320866"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516315"
                              y3="0.791109"
                              z3="-0.504167"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249805"
                              y3="1.227807"
                              z3="0.04963"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426554"
                              y3="-0.17155"
                              z3="0.057089"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176061"
                              y3="2.792316"
                              z3="-0.079727"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112276"
                              y3="1.873953"
                              z3="0.146644"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393537"
                              y3="-0.980939"
                              z3="-0.075753"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560311"
                              y3="-1.995258"
                              z3="-0.000119"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073641"
                              y3="-1.644489"
                              z3="-0.475159"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.598318"
                              y3="-3.764446"
                              z3="0.178975"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824804"
                              y3="-4.11428"
                              z3="1.044621"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.963478"
                              y3="-4.380922"
                              z3="-0.460859"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.841276"
                              y3="-0.790147"
                              z3="2.975157"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.804124"
                              y3="-0.854474"
                              z3="4.121153"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.754634"
                              y3="-0.932582"
                              z3="5.57891"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.634957"
                              y3="-0.450401"
                              z3="6.003418"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.732089"
                              y3="-1.976157"
                              z3="5.892107"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.140793"
                              y3="-0.429658"
                              z3="5.943589"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.596148"
                              y3="-0.77717"
                              z3="0.173825"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305192"
                              y3="-0.142485"
                              z3="0.318141"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246779"
                              y3="-0.951293"
                              z3="-0.407475"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968677"
                              y3="-1.440201"
                              z3="-0.291805"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908418"
                              y3="-0.529013"
                              z3="-0.186853"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138189"
                              y3="0.856069"
                              z3="-0.194229"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464686"
                              y3="1.324767"
                              z3="-0.317451"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500268"
                              y3="0.434924"
                              z3="-0.42273"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768026"
                              y3="-2.504269"
                              z3="-0.276644"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016613"
                              y3="1.720051"
                              z3="-0.071034"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645989"
                              y3="2.393102"
                              z3="-0.326655"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517865"
                              y3="0.791652"
                              z3="-0.517754"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246398"
                              y3="1.227391"
                              z3="0.05601"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423085"
                              y3="-0.17201"
                              z3="0.062618"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178903"
                              y3="2.79212"
                              z3="-0.076683"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108599"
                              y3="1.873381"
                              z3="0.156342"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390367"
                              y3="-0.981188"
                              z3="-0.073914"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556898"
                              y3="-1.995614"
                              z3="0.000899"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075515"
                              y3="-1.644001"
                              z3="-0.489191"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594301"
                              y3="-3.765012"
                              z3="0.178799"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.819158"
                              y3="-4.115603"
                              z3="1.044561"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960283"
                              y3="-4.381162"
                              z3="-0.46088"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845435"
                              y3="-0.791254"
                              z3="2.979546"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812079"
                              y3="-0.854586"
                              z3="4.125713"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767282"
                              y3="-0.931543"
                              z3="5.583691"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.648877"
                              y3="-0.448882"
                              z3="6.005001"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.745942"
                              y3="-1.974884"
                              z3="5.897766"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.127075"
                              y3="-0.428509"
                              z3="5.950843"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592331"
                              y3="-0.777772"
                              z3="0.181679"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300816"
                              y3="-0.143415"
                              z3="0.330106"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245637"
                              y3="-0.951462"
                              z3="-0.401492"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967297"
                              y3="-1.440262"
                              z3="-0.28807"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906871"
                              y3="-0.528976"
                              z3="-0.185617"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136723"
                              y3="0.856103"
                              z3="-0.193252"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463477"
                              y3="1.324689"
                              z3="-0.314143"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499219"
                              y3="0.43475"
                              z3="-0.416941"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76657"
                              y3="-2.504316"
                              z3="-0.272783"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014971"
                              y3="1.720199"
                              z3="-0.072658"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64484"
                              y3="2.393012"
                              z3="-0.323545"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517017"
                              y3="0.791383"
                              z3="-0.510153"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248289"
                              y3="1.227648"
                              z3="0.052324"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424998"
                              y3="-0.171729"
                              z3="0.059468"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17731"
                              y3="2.792264"
                              z3="-0.078561"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110648"
                              y3="1.873725"
                              z3="0.150787"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39211"
                              y3="-0.981037"
                              z3="-0.074934"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558779"
                              y3="-1.995398"
                              z3="0.000395"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074504"
                              y3="-1.644248"
                              z3="-0.481257"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596526"
                              y3="-3.764635"
                              z3="0.17909"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82255"
                              y3="-4.114684"
                              z3="1.04477"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961913"
                              y3="-4.381021"
                              z3="-0.460698"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843653"
                              y3="-0.790518"
                              z3="2.977146"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807908"
                              y3="-0.854539"
                              z3="4.123204"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760152"
                              y3="-0.932298"
                              z3="5.581035"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64082"
                              y3="-0.44974"
                              z3="6.004404"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738298"
                              y3="-1.975806"
                              z3="5.894506"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135007"
                              y3="-0.429564"
                              z3="5.946635"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594423"
                              y3="-0.777415"
                              z3="0.177232"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303223"
                              y3="-0.142881"
                              z3="0.323388"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244895"
                              y3="-0.951545"
                              z3="-0.397417"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966396"
                              y3="-1.440266"
                              z3="-0.285471"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90586"
                              y3="-0.528917"
                              z3="-0.184757"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13576"
                              y3="0.85615"
                              z3="-0.192617"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462682"
                              y3="1.324657"
                              z3="-0.311975"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498534"
                              y3="0.434653"
                              z3="-0.413082"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765618"
                              y3="-2.504307"
                              z3="-0.270037"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013875"
                              y3="1.720316"
                              z3="-0.073796"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644084"
                              y3="2.39297"
                              z3="-0.321574"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516461"
                              y3="0.791223"
                              z3="-0.50513"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249558"
                              y3="1.227843"
                              z3="0.049805"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426287"
                              y3="-0.171522"
                              z3="0.057353"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176249"
                              y3="2.792372"
                              z3="-0.079919"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11202"
                              y3="1.873978"
                              z3="0.146952"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393269"
                              y3="-0.980898"
                              z3="-0.075587"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560023"
                              y3="-1.995217"
                              z3="0.000123"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073846"
                              y3="-1.644383"
                              z3="-0.475836"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.598054"
                              y3="-3.764369"
                              z3="0.17946"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.825117"
                              y3="-4.11401"
                              z3="1.045034"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962799"
                              y3="-4.380981"
                              z3="-0.460479"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842774"
                              y3="-0.789939"
                              z3="2.975503"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80525"
                              y3="-0.854512"
                              z3="4.121472"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.755307"
                              y3="-0.932922"
                              z3="5.579197"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.635234"
                              y3="-0.45036"
                              z3="6.004088"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.733213"
                              y3="-1.976569"
                              z3="5.892187"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.140509"
                              y3="-0.430543"
                              z3="5.943676"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595852"
                              y3="-0.777157"
                              z3="0.174229"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304858"
                              y3="-0.142502"
                              z3="0.318874"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245138"
                              y3="-0.95152"
                              z3="-0.398752"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96669"
                              y3="-1.440266"
                              z3="-0.286323"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906188"
                              y3="-0.52894"
                              z3="-0.185033"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136074"
                              y3="0.85613"
                              z3="-0.19281"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462942"
                              y3="1.324662"
                              z3="-0.312671"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498758"
                              y3="0.434682"
                              z3="-0.41434"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765929"
                              y3="-2.504311"
                              z3="-0.27094"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014233"
                              y3="1.720272"
                              z3="-0.073407"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644332"
                              y3="2.392979"
                              z3="-0.322203"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516642"
                              y3="0.791272"
                              z3="-0.506776"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249144"
                              y3="1.227775"
                              z3="0.050643"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425869"
                              y3="-0.171593"
                              z3="0.058054"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176599"
                              y3="2.792329"
                              z3="-0.079455"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111576"
                              y3="1.873888"
                              z3="0.148227"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392894"
                              y3="-0.980946"
                              z3="-0.075374"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559622"
                              y3="-1.995279"
                              z3="0.000199"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074061"
                              y3="-1.64434"
                              z3="-0.47762"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597553"
                              y3="-3.764467"
                              z3="0.179316"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824321"
                              y3="-4.114245"
                              z3="1.04491"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962456"
                              y3="-4.381013"
                              z3="-0.460595"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843047"
                              y3="-0.790122"
                              z3="2.976034"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80611"
                              y3="-0.85451"
                              z3="4.122034"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.75689"
                              y3="-0.932696"
                              z3="5.579795"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.637063"
                              y3="-0.450131"
                              z3="6.004175"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.734876"
                              y3="-1.976291"
                              z3="5.89296"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.138705"
                              y3="-0.430193"
                              z3="5.944637"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59539"
                              y3="-0.777247"
                              z3="0.175213"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304327"
                              y3="-0.142636"
                              z3="0.320378"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245372"
                              y3="-0.951499"
                              z3="-0.400051"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966976"
                              y3="-1.440272"
                              z3="-0.287163"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906508"
                              y3="-0.528968"
                              z3="-0.185309"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136377"
                              y3="0.856106"
                              z3="-0.19299"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463193"
                              y3="1.324665"
                              z3="-0.313332"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498975"
                              y3="0.434707"
                              z3="-0.415551"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766231"
                              y3="-2.504321"
                              z3="-0.271842"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014576"
                              y3="1.720222"
                              z3="-0.073011"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64457"
                              y3="2.392984"
                              z3="-0.322786"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516817"
                              y3="0.791319"
                              z3="-0.50835"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248748"
                              y3="1.227698"
                              z3="0.051474"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425466"
                              y3="-0.171673"
                              z3="0.05874"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176931"
                              y3="2.792282"
                              z3="-0.07898"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111145"
                              y3="1.873792"
                              z3="0.149477"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392529"
                              y3="-0.980999"
                              z3="-0.075174"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559228"
                              y3="-1.995347"
                              z3="0.000264"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074269"
                              y3="-1.6443"
                              z3="-0.47935"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597073"
                              y3="-3.764566"
                              z3="0.179147"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823475"
                              y3="-4.114495"
                              z3="1.044776"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962208"
                              y3="-4.381024"
                              z3="-0.460717"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843278"
                              y3="-0.7903"
                              z3="2.976537"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80692"
                              y3="-0.854495"
                              z3="4.122566"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.758427"
                              y3="-0.932449"
                              z3="5.580366"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.638856"
                              y3="-0.449898"
                              z3="6.004229"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.736477"
                              y3="-1.975995"
                              z3="5.893699"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136941"
                              y3="-0.429813"
                              z3="5.945583"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594943"
                              y3="-0.777345"
                              z3="0.176183"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303813"
                              y3="-0.142774"
                              z3="0.32184"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244999"
                              y3="-0.951536"
                              z3="-0.397996"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966523"
                              y3="-1.440267"
                              z3="-0.285844"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905999"
                              y3="-0.528928"
                              z3="-0.184878"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135894"
                              y3="0.856141"
                              z3="-0.192698"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462795"
                              y3="1.324657"
                              z3="-0.312273"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498631"
                              y3="0.434665"
                              z3="-0.413625"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765752"
                              y3="-2.50431"
                              z3="-0.270431"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014031"
                              y3="1.720297"
                              z3="-0.073628"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644192"
                              y3="2.392973"
                              z3="-0.32184"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516539"
                              y3="0.791243"
                              z3="-0.505838"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249378"
                              y3="1.227815"
                              z3="0.050168"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426108"
                              y3="-0.171551"
                              z3="0.057659"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176403"
                              y3="2.792353"
                              z3="-0.079722"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111829"
                              y3="1.87394"
                              z3="0.147503"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393109"
                              y3="-0.980918"
                              z3="-0.075495"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559853"
                              y3="-1.995243"
                              z3="0.000149"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073938"
                              y3="-1.644366"
                              z3="-0.476609"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597824"
                              y3="-3.764412"
                              z3="0.179403"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824785"
                              y3="-4.114101"
                              z3="1.044983"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962614"
                              y3="-4.381008"
                              z3="-0.460526"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842923"
                              y3="-0.790002"
                              z3="2.975727"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805635"
                              y3="-0.854505"
                              z3="4.121708"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.75599"
                              y3="-0.932827"
                              z3="5.579449"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636009"
                              y3="-0.450244"
                              z3="6.004128"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.733949"
                              y3="-1.976452"
                              z3="5.892514"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139744"
                              y3="-0.430413"
                              z3="5.944076"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595653"
                              y3="-0.777193"
                              z3="0.174655"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304626"
                              y3="-0.142562"
                              z3="0.319557"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245167"
                              y3="-0.951519"
                              z3="-0.398922"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966727"
                              y3="-1.44027"
                              z3="-0.286438"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906228"
                              y3="-0.528948"
                              z3="-0.18507"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136112"
                              y3="0.856124"
                              z3="-0.192825"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462973"
                              y3="1.32466"
                              z3="-0.312744"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498786"
                              y3="0.434683"
                              z3="-0.414489"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765968"
                              y3="-2.504316"
                              z3="-0.271069"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014276"
                              y3="1.720261"
                              z3="-0.073345"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644362"
                              y3="2.392977"
                              z3="-0.322259"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516664"
                              y3="0.791277"
                              z3="-0.506968"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249095"
                              y3="1.227759"
                              z3="0.050758"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425819"
                              y3="-0.171609"
                              z3="0.058143"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176639"
                              y3="2.792319"
                              z3="-0.079377"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111523"
                              y3="1.873869"
                              z3="0.148397"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392848"
                              y3="-0.980957"
                              z3="-0.075352"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559572"
                              y3="-1.995292"
                              z3="0.000195"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074088"
                              y3="-1.644336"
                              z3="-0.477848"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597486"
                              y3="-3.764484"
                              z3="0.179283"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82421"
                              y3="-4.114279"
                              z3="1.044882"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962421"
                              y3="-4.38102"
                              z3="-0.460621"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843087"
                              y3="-0.790126"
                              z3="2.976094"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80622"
                              y3="-0.854491"
                              z3="4.122097"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.757085"
                              y3="-0.932651"
                              z3="5.579863"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.637282"
                              y3="-0.45008"
                              z3="6.004185"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.735086"
                              y3="-1.976241"
                              z3="5.893047"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.138489"
                              y3="-0.430141"
                              z3="5.944748"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595334"
                              y3="-0.777264"
                              z3="0.175336"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304262"
                              y3="-0.142662"
                              z3="0.320577"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245603"
                              y3="-0.951478"
                              z3="-0.401333"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967256"
                              y3="-1.44028"
                              z3="-0.288001"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906822"
                              y3="-0.529001"
                              z3="-0.185582"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136674"
                              y3="0.856076"
                              z3="-0.193156"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463436"
                              y3="1.324665"
                              z3="-0.313962"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499186"
                              y3="0.434732"
                              z3="-0.416729"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766528"
                              y3="-2.504334"
                              z3="-0.272755"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014912"
                              y3="1.720165"
                              z3="-0.072605"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644801"
                              y3="2.392987"
                              z3="-0.323327"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516988"
                              y3="0.791367"
                              z3="-0.509881"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248359"
                              y3="1.227612"
                              z3="0.052296"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425068"
                              y3="-0.171762"
                              z3="0.059406"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177255"
                              y3="2.792227"
                              z3="-0.07848"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110724"
                              y3="1.873683"
                              z3="0.150727"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39217"
                              y3="-0.981061"
                              z3="-0.074988"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558839"
                              y3="-1.995425"
                              z3="0.000306"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074474"
                              y3="-1.644261"
                              z3="-0.481068"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596606"
                              y3="-3.764672"
                              z3="0.178955"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82266"
                              y3="-4.114754"
                              z3="1.044612"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961959"
                              y3="-4.381041"
                              z3="-0.460871"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843518"
                              y3="-0.790447"
                              z3="2.977046"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80772"
                              y3="-0.854456"
                              z3="4.123102"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759928"
                              y3="-0.932181"
                              z3="5.580938"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.6406"
                              y3="-0.449635"
                              z3="6.004301"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738048"
                              y3="-1.975678"
                              z3="5.894441"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135224"
                              y3="-0.429419"
                              z3="5.946511"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594501"
                              y3="-0.777457"
                              z3="0.177119"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303309"
                              y3="-0.142927"
                              z3="0.323255"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245085"
                              y3="-0.951527"
                              z3="-0.398458"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966627"
                              y3="-1.440269"
                              z3="-0.286141"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906115"
                              y3="-0.528939"
                              z3="-0.184973"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136003"
                              y3="0.856131"
                              z3="-0.19276"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462884"
                              y3="1.324659"
                              z3="-0.312504"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498709"
                              y3="0.434675"
                              z3="-0.414053"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765863"
                              y3="-2.504314"
                              z3="-0.270752"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014153"
                              y3="1.720277"
                              z3="-0.073485"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644275"
                              y3="2.392976"
                              z3="-0.322043"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516602"
                              y3="0.791263"
                              z3="-0.506396"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249237"
                              y3="1.227784"
                              z3="0.050462"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425963"
                              y3="-0.171583"
                              z3="0.057897"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176519"
                              y3="2.792334"
                              z3="-0.079547"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111677"
                              y3="1.873901"
                              z3="0.147948"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392977"
                              y3="-0.98094"
                              z3="-0.075425"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55971"
                              y3="-1.995271"
                              z3="0.000165"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074015"
                              y3="-1.644349"
                              z3="-0.477227"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597651"
                              y3="-3.76445"
                              z3="0.179352"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824507"
                              y3="-4.114182"
                              z3="1.044941"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962506"
                              y3="-4.38102"
                              z3="-0.460565"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843059"
                              y3="-0.790026"
                              z3="2.975911"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805956"
                              y3="-0.854479"
                              z3="4.121901"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756528"
                              y3="-0.932743"
                              z3="5.579652"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636608"
                              y3="-0.450143"
                              z3="6.004185"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.734534"
                              y3="-1.976357"
                              z3="5.892759"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139154"
                              y3="-0.430316"
                              z3="5.944391"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595493"
                              y3="-0.777232"
                              z3="0.174984"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304444"
                              y3="-0.142617"
                              z3="0.320058"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244882"
                              y3="-0.951545"
                              z3="-0.397326"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96638"
                              y3="-1.440264"
                              z3="-0.285409"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905838"
                              y3="-0.528915"
                              z3="-0.184733"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13574"
                              y3="0.856152"
                              z3="-0.192601"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462666"
                              y3="1.324657"
                              z3="-0.311929"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498521"
                              y3="0.434654"
                              z3="-0.412999"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765602"
                              y3="-2.504305"
                              z3="-0.269964"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013854"
                              y3="1.72032"
                              z3="-0.073828"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644069"
                              y3="2.39297"
                              z3="-0.321537"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51645"
                              y3="0.791222"
                              z3="-0.505027"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249583"
                              y3="1.22785"
                              z3="0.049742"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426316"
                              y3="-0.171514"
                              z3="0.057304"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176229"
                              y3="2.792375"
                              z3="-0.079963"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112052"
                              y3="1.873984"
                              z3="0.146857"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393294"
                              y3="-0.980892"
                              z3="-0.075597"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560053"
                              y3="-1.99521"
                              z3="0.000107"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073835"
                              y3="-1.644383"
                              z3="-0.475717"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.598062"
                              y3="-3.764363"
                              z3="0.17951"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.825244"
                              y3="-4.113954"
                              z3="1.045071"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962712"
                              y3="-4.381016"
                              z3="-0.460444"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842887"
                              y3="-0.78985"
                              z3="2.975462"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805265"
                              y3="-0.854482"
                              z3="4.121426"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.755189"
                              y3="-0.932963"
                              z3="5.579143"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.635029"
                              y3="-0.450334"
                              z3="6.004139"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.733161"
                              y3="-1.976623"
                              z3="5.892092"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.140707"
                              y3="-0.43068"
                              z3="5.943551"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595884"
                              y3="-0.777146"
                              z3="0.17414"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304891"
                              y3="-0.1425"
                              z3="0.318807"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245759"
                              y3="-0.951459"
                              z3="-0.402144"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967445"
                              y3="-1.44028"
                              z3="-0.288516"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907032"
                              y3="-0.529016"
                              z3="-0.18575"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136871"
                              y3="0.856064"
                              z3="-0.193277"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463597"
                              y3="1.324672"
                              z3="-0.314386"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499327"
                              y3="0.434753"
                              z3="-0.417494"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76673"
                              y3="-2.504337"
                              z3="-0.273305"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01513"
                              y3="1.720138"
                              z3="-0.072372"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644952"
                              y3="2.392997"
                              z3="-0.323711"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517102"
                              y3="0.791405"
                              z3="-0.510879"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248104"
                              y3="1.227565"
                              z3="0.052796"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424806"
                              y3="-0.171813"
                              z3="0.059819"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177461"
                              y3="2.792202"
                              z3="-0.078192"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110451"
                              y3="1.873622"
                              z3="0.151489"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391932"
                              y3="-0.981096"
                              z3="-0.07486"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558581"
                              y3="-1.99547"
                              z3="0.00035"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074615"
                              y3="-1.644229"
                              z3="-0.482151"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596306"
                              y3="-3.764728"
                              z3="0.178887"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822144"
                              y3="-4.114891"
                              z3="1.044569"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961803"
                              y3="-4.381049"
                              z3="-0.460903"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843841"
                              y3="-0.790498"
                              z3="2.97738"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808325"
                              y3="-0.854426"
                              z3="4.12345"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760874"
                              y3="-0.932059"
                              z3="5.5813"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.641653"
                              y3="-0.449504"
                              z3="6.004433"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739046"
                              y3="-1.975538"
                              z3="5.894869"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134184"
                              y3="-0.429258"
                              z3="5.947051"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594211"
                              y3="-0.777517"
                              z3="0.177703"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302979"
                              y3="-0.143006"
                              z3="0.324119"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245479"
                              y3="-0.951485"
                              z3="-0.400592"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967104"
                              y3="-1.440273"
                              z3="-0.287512"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906648"
                              y3="-0.528982"
                              z3="-0.185423"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136507"
                              y3="0.856093"
                              z3="-0.193062"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463298"
                              y3="1.324668"
                              z3="-0.3136"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499069"
                              y3="0.434723"
                              z3="-0.416051"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766369"
                              y3="-2.504325"
                              z3="-0.27222"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.01472"
                              y3="1.720195"
                              z3="-0.072842"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644667"
                              y3="2.392989"
                              z3="-0.32302"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516894"
                              y3="0.791348"
                              z3="-0.509005"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24858"
                              y3="1.227656"
                              z3="0.051813"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425292"
                              y3="-0.171718"
                              z3="0.059006"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177066"
                              y3="2.792256"
                              z3="-0.078764"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110966"
                              y3="1.873736"
                              z3="0.150003"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392369"
                              y3="-0.981031"
                              z3="-0.0751"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559055"
                              y3="-1.995387"
                              z3="0.000262"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074366"
                              y3="-1.644277"
                              z3="-0.480079"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596873"
                              y3="-3.764615"
                              z3="0.179087"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823244"
                              y3="-4.114584"
                              z3="1.044708"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962007"
                              y3="-4.38106"
                              z3="-0.460791"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843547"
                              y3="-0.790281"
                              z3="2.97678"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807357"
                              y3="-0.854435"
                              z3="4.122817"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759041"
                              y3="-0.932347"
                              z3="5.580623"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639503"
                              y3="-0.449758"
                              z3="6.004374"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.737157"
                              y3="-1.975885"
                              z3="5.89399"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.1363"
                              y3="-0.429726"
                              z3="5.945926"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59475"
                              y3="-0.777401"
                              z3="0.176544"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303595"
                              y3="-0.142849"
                              z3="0.322403"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245058"
                              y3="-0.951528"
                              z3="-0.398281"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966594"
                              y3="-1.44027"
                              z3="-0.286027"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906076"
                              y3="-0.528941"
                              z3="-0.184934"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135963"
                              y3="0.85613"
                              z3="-0.192728"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462849"
                              y3="1.324657"
                              z3="-0.312405"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498681"
                              y3="0.434673"
                              z3="-0.413884"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76583"
                              y3="-2.504314"
                              z3="-0.270634"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014104"
                              y3="1.720277"
                              z3="-0.073526"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64424"
                              y3="2.392973"
                              z3="-0.321953"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516579"
                              y3="0.79126"
                              z3="-0.506182"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249292"
                              y3="1.227785"
                              z3="0.050358"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426017"
                              y3="-0.171583"
                              z3="0.057797"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176471"
                              y3="2.792334"
                              z3="-0.079589"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111737"
                              y3="1.873902"
                              z3="0.147794"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393024"
                              y3="-0.98094"
                              z3="-0.075457"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559761"
                              y3="-1.995269"
                              z3="0.000131"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073993"
                              y3="-1.644352"
                              z3="-0.476999"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597712"
                              y3="-3.764445"
                              z3="0.17936"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824675"
                              y3="-4.114151"
                              z3="1.044932"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962484"
                              y3="-4.381037"
                              z3="-0.460583"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843123"
                              y3="-0.789952"
                              z3="2.975858"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805896"
                              y3="-0.854446"
                              z3="4.121842"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756305"
                              y3="-0.93276"
                              z3="5.579585"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636302"
                              y3="-0.450114"
                              z3="6.004237"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.734346"
                              y3="-1.976386"
                              z3="5.892655"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139454"
                              y3="-0.430409"
                              z3="5.944235"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595554"
                              y3="-0.777232"
                              z3="0.174824"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304515"
                              y3="-0.142616"
                              z3="0.31985"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245124"
                              y3="-0.951521"
                              z3="-0.398645"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966674"
                              y3="-1.440271"
                              z3="-0.286262"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906166"
                              y3="-0.528948"
                              z3="-0.185011"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136048"
                              y3="0.856124"
                              z3="-0.192777"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462919"
                              y3="1.324659"
                              z3="-0.31259"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498742"
                              y3="0.434681"
                              z3="-0.414224"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765916"
                              y3="-2.504316"
                              z3="-0.270885"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.0142"
                              y3="1.720262"
                              z3="-0.073414"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644307"
                              y3="2.392976"
                              z3="-0.322115"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516628"
                              y3="0.791274"
                              z3="-0.506625"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24918"
                              y3="1.227762"
                              z3="0.050589"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425904"
                              y3="-0.171606"
                              z3="0.057988"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176563"
                              y3="2.79232"
                              z3="-0.079455"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111617"
                              y3="1.873873"
                              z3="0.148143"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392921"
                              y3="-0.980956"
                              z3="-0.075403"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55965"
                              y3="-1.99529"
                              z3="0.000147"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074052"
                              y3="-1.644339"
                              z3="-0.477485"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597583"
                              y3="-3.764474"
                              z3="0.179314"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82448"
                              y3="-4.11422"
                              z3="1.044888"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962388"
                              y3="-4.381048"
                              z3="-0.460628"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843184"
                              y3="-0.789997"
                              z3="2.976004"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806123"
                              y3="-0.854438"
                              z3="4.121997"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756733"
                              y3="-0.932691"
                              z3="5.57975"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636802"
                              y3="-0.450051"
                              z3="6.004261"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.734789"
                              y3="-1.976302"
                              z3="5.892867"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.138961"
                              y3="-0.430299"
                              z3="5.944502"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595428"
                              y3="-0.777262"
                              z3="0.175093"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30437"
                              y3="-0.142656"
                              z3="0.320254"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24646"
                              y3="-0.951436"
                              z3="-0.406258"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968301"
                              y3="-1.440351"
                              z3="-0.291319"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907999"
                              y3="-0.529166"
                              z3="-0.186693"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137789"
                              y3="0.855919"
                              z3="-0.193746"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464353"
                              y3="1.324624"
                              z3="-0.316263"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499974"
                              y3="0.434792"
                              z3="-0.42115"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767631"
                              y3="-2.504423"
                              z3="-0.276416"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016181"
                              y3="1.719896"
                              z3="-0.070941"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645673"
                              y3="2.392958"
                              z3="-0.325194"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517627"
                              y3="0.791523"
                              z3="-0.515556"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246885"
                              y3="1.227229"
                              z3="0.055551"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423561"
                              y3="-0.172159"
                              z3="0.062001"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178481"
                              y3="2.791966"
                              z3="-0.076404"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.109128"
                              y3="1.87321"
                              z3="0.155654"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390814"
                              y3="-0.981344"
                              z3="-0.074341"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557374"
                              y3="-1.995775"
                              z3="0.000281"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075235"
                              y3="-1.64414"
                              z3="-0.487634"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594837"
                              y3="-3.765174"
                              z3="0.177903"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81958"
                              y3="-4.11599"
                              z3="1.043603"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.960894"
                              y3="-4.381156"
                              z3="-0.461889"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844286"
                              y3="-0.791052"
                              z3="2.979031"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810674"
                              y3="-0.854204"
                              z3="4.125203"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.765644"
                              y3="-0.930887"
                              z3="5.583161"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.647335"
                              y3="-0.448431"
                              z3="6.004494"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.743927"
                              y3="-1.974156"
                              z3="5.897429"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.128586"
                              y3="-0.427495"
                              z3="5.950115"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592819"
                              y3="-0.777946"
                              z3="0.180801"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30138"
                              y3="-0.143588"
                              z3="0.328853"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245601"
                              y3="-0.9515"
                              z3="-0.401406"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967255"
                              y3="-1.440314"
                              z3="-0.288099"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90682"
                              y3="-0.529044"
                              z3="-0.185601"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13667"
                              y3="0.856033"
                              z3="-0.193066"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463429"
                              y3="1.324635"
                              z3="-0.313844"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49918"
                              y3="0.434711"
                              z3="-0.416694"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766531"
                              y3="-2.504369"
                              z3="-0.272929"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014907"
                              y3="1.720111"
                              z3="-0.072435"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644791"
                              y3="2.392958"
                              z3="-0.323125"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51698"
                              y3="0.791357"
                              z3="-0.509831"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24836"
                              y3="1.227544"
                              z3="0.052429"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425068"
                              y3="-0.171834"
                              z3="0.059418"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177245"
                              y3="2.792174"
                              z3="-0.078213"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110726"
                              y3="1.873605"
                              z3="0.150926"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392171"
                              y3="-0.98112"
                              z3="-0.075041"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55884"
                              y3="-1.995492"
                              z3="0.000138"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074473"
                              y3="-1.644276"
                              z3="-0.481207"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596584"
                              y3="-3.764753"
                              z3="0.178766"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82282"
                              y3="-4.114861"
                              z3="1.044366"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961719"
                              y3="-4.381156"
                              z3="-0.461153"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843625"
                              y3="-0.790321"
                              z3="2.97708"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.8078"
                              y3="-0.854279"
                              z3="4.123139"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759913"
                              y3="-0.931962"
                              z3="5.580973"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64053"
                              y3="-0.449361"
                              z3="6.004392"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738057"
                              y3="-1.975453"
                              z3="5.894502"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135292"
                              y3="-0.429231"
                              z3="5.946464"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.5945"
                              y3="-0.777538"
                              z3="0.177074"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303308"
                              y3="-0.143018"
                              z3="0.323253"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245107"
                              y3="-0.95154"
                              z3="-0.398632"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966657"
                              y3="-1.440298"
                              z3="-0.286291"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906146"
                              y3="-0.528983"
                              z3="-0.185002"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136026"
                              y3="0.856089"
                              z3="-0.192679"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462898"
                              y3="1.324633"
                              z3="-0.312445"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498723"
                              y3="0.434662"
                              z3="-0.414124"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765899"
                              y3="-2.504344"
                              z3="-0.270978"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014175"
                              y3="1.720221"
                              z3="-0.073282"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644285"
                              y3="2.392951"
                              z3="-0.321904"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516608"
                              y3="0.791263"
                              z3="-0.506499"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249208"
                              y3="1.227713"
                              z3="0.050661"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425931"
                              y3="-0.171656"
                              z3="0.057962"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17654"
                              y3="2.792279"
                              z3="-0.079247"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111647"
                              y3="1.873816"
                              z3="0.148248"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392944"
                              y3="-0.980998"
                              z3="-0.075454"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559674"
                              y3="-1.995337"
                              z3="0.000026"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074035"
                              y3="-1.644352"
                              z3="-0.477509"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597588"
                              y3="-3.764526"
                              z3="0.179206"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824616"
                              y3="-4.114265"
                              z3="1.044748"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962243"
                              y3="-4.381135"
                              z3="-0.460786"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843225"
                              y3="-0.789894"
                              z3="2.975957"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80611"
                              y3="-0.854313"
                              z3="4.121949"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756634"
                              y3="-0.932536"
                              z3="5.579699"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636651"
                              y3="-0.449841"
                              z3="6.004256"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.734723"
                              y3="-1.976142"
                              z3="5.892839"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.13911"
                              y3="-0.430182"
                              z3="5.944384"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595459"
                              y3="-0.777319"
                              z3="0.174993"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304405"
                              y3="-0.142723"
                              z3="0.320179"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245094"
                              y3="-0.951541"
                              z3="-0.398554"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96664"
                              y3="-1.440298"
                              z3="-0.286247"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906127"
                              y3="-0.528981"
                              z3="-0.184992"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136007"
                              y3="0.856091"
                              z3="-0.192671"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462883"
                              y3="1.324633"
                              z3="-0.312405"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498711"
                              y3="0.434662"
                              z3="-0.414048"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765883"
                              y3="-2.504344"
                              z3="-0.27093"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014153"
                              y3="1.720222"
                              z3="-0.07331"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64427"
                              y3="2.392951"
                              z3="-0.321865"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.5166"
                              y3="0.791262"
                              z3="-0.506392"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249232"
                              y3="1.227714"
                              z3="0.050608"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425953"
                              y3="-0.171655"
                              z3="0.057923"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176515"
                              y3="2.79228"
                              z3="-0.079281"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111673"
                              y3="1.873818"
                              z3="0.148163"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392964"
                              y3="-0.980997"
                              z3="-0.075469"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.559695"
                              y3="-1.995335"
                              z3="0.000017"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074026"
                              y3="-1.644353"
                              z3="-0.477397"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.597621"
                              y3="-3.76452"
                              z3="0.179205"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.824649"
                              y3="-4.114254"
                              z3="1.044748"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96229"
                              y3="-4.381125"
                              z3="-0.460784"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843208"
                              y3="-0.789876"
                              z3="2.975929"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80606"
                              y3="-0.854305"
                              z3="4.12192"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756543"
                              y3="-0.932548"
                              z3="5.579668"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636542"
                              y3="-0.449849"
                              z3="6.004256"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.734633"
                              y3="-1.976158"
                              z3="5.892792"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139215"
                              y3="-0.430208"
                              z3="5.944333"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595482"
                              y3="-0.777318"
                              z3="0.174945"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30443"
                              y3="-0.142722"
                              z3="0.320114"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246556"
                              y3="-0.951362"
                              z3="-0.406548"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968449"
                              y3="-1.440267"
                              z3="-0.291073"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908177"
                              y3="-0.529095"
                              z3="-0.18643"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.137944"
                              y3="0.85601"
                              z3="-0.19382"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464459"
                              y3="1.324702"
                              z3="-0.316732"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.50005"
                              y3="0.434846"
                              z3="-0.421787"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767798"
                              y3="-2.504324"
                              z3="-0.275995"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016343"
                              y3="1.72006"
                              z3="-0.07097"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645762"
                              y3="2.393045"
                              z3="-0.325988"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517636"
                              y3="0.791581"
                              z3="-0.516739"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246712"
                              y3="1.227453"
                              z3="0.055651"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423433"
                              y3="-0.171949"
                              z3="0.062015"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178732"
                              y3="2.792107"
                              z3="-0.076464"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108938"
                              y3="1.873442"
                              z3="0.155956"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390698"
                              y3="-0.981219"
                              z3="-0.07406"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557252"
                              y3="-1.995624"
                              z3="0.000779"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075267"
                              y3="-1.644068"
                              z3="-0.488219"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594596"
                              y3="-3.764975"
                              z3="0.179163"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.820518"
                              y3="-4.115247"
                              z3="1.044794"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.959486"
                              y3="-4.381558"
                              z3="-0.46072"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845594"
                              y3="-0.790746"
                              z3="2.978986"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811553"
                              y3="-0.854443"
                              z3="4.125107"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.765961"
                              y3="-0.931609"
                              z3="5.583036"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64737"
                              y3="-0.449085"
                              z3="6.004915"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.74435"
                              y3="-1.975002"
                              z3="5.896976"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.128565"
                              y3="-0.428533"
                              z3="5.949771"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59277"
                              y3="-0.777671"
                              z3="0.180501"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301357"
                              y3="-0.143224"
                              z3="0.328171"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244895"
                              y3="-0.951508"
                              z3="-0.397053"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966384"
                              y3="-1.440244"
                              z3="-0.28527"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905818"
                              y3="-0.528898"
                              z3="-0.184732"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135701"
                              y3="0.856174"
                              z3="-0.192632"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462634"
                              y3="1.324696"
                              z3="-0.311839"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498516"
                              y3="0.434703"
                              z3="-0.412751"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765624"
                              y3="-2.504292"
                              z3="-0.269781"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013788"
                              y3="1.720325"
                              z3="-0.07398"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644021"
                              y3="2.393013"
                              z3="-0.321439"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516457"
                              y3="0.79128"
                              z3="-0.504627"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249648"
                              y3="1.227827"
                              z3="0.049498"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426345"
                              y3="-0.171538"
                              z3="0.057112"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176123"
                              y3="2.792394"
                              z3="-0.080139"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112123"
                              y3="1.87396"
                              z3="0.146495"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393301"
                              y3="-0.9809"
                              z3="-0.075665"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560056"
                              y3="-1.99522"
                              z3="0.000076"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073878"
                              y3="-1.644342"
                              z3="-0.475287"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.598139"
                              y3="-3.764285"
                              z3="0.17981"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.825719"
                              y3="-4.113598"
                              z3="1.045379"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96267"
                              y3="-4.381044"
                              z3="-0.46011"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843855"
                              y3="-0.789425"
                              z3="2.975361"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805618"
                              y3="-0.854324"
                              z3="4.121289"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.754771"
                              y3="-0.933184"
                              z3="5.578959"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.634153"
                              y3="-0.450266"
                              z3="6.004569"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.733031"
                              y3="-1.976929"
                              z3="5.891614"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.141542"
                              y3="-0.431395"
                              z3="5.943003"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595893"
                              y3="-0.777187"
                              z3="0.173889"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304909"
                              y3="-0.142548"
                              z3="0.318527"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244543"
                              y3="-0.951526"
                              z3="-0.395025"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.965955"
                              y3="-1.44022"
                              z3="-0.283934"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905334"
                              y3="-0.528846"
                              z3="-0.184286"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135239"
                              y3="0.856218"
                              z3="-0.192345"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462251"
                              y3="1.324698"
                              z3="-0.310831"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498189"
                              y3="0.434674"
                              z3="-0.410892"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765172"
                              y3="-2.50426"
                              z3="-0.268323"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013264"
                              y3="1.720404"
                              z3="-0.074598"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.643655"
                              y3="2.393008"
                              z3="-0.320583"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516191"
                              y3="0.791219"
                              z3="-0.502238"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.250256"
                              y3="1.227952"
                              z3="0.048216"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426972"
                              y3="-0.171408"
                              z3="0.056079"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17562"
                              y3="2.792465"
                              z3="-0.080905"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112791"
                              y3="1.874108"
                              z3="0.144547"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39386"
                              y3="-0.980804"
                              z3="-0.07595"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.560663"
                              y3="-1.995098"
                              z3="0.000006"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073567"
                              y3="-1.644386"
                              z3="-0.47258"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.598877"
                              y3="-3.764129"
                              z3="0.180155"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.827131"
                              y3="-4.113182"
                              z3="1.045648"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96294"
                              y3="-4.381054"
                              z3="-0.459872"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843665"
                              y3="-0.789098"
                              z3="2.974533"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.804431"
                              y3="-0.854348"
                              z3="4.120409"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.752375"
                              y3="-0.933613"
                              z3="5.578014"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.631276"
                              y3="-0.450562"
                              z3="6.004467"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.730667"
                              y3="-1.977443"
                              z3="5.890397"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.144381"
                              y3="-0.43216"
                              z3="5.941437"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.596593"
                              y3="-0.777029"
                              z3="0.172411"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305711"
                              y3="-0.142336"
                              z3="0.31632"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246806"
                              y3="-0.951322"
                              z3="-0.407476"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968701"
                              y3="-1.440283"
                              z3="-0.291997"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908425"
                              y3="-0.529125"
                              z3="-0.186934"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.138166"
                              y3="0.855971"
                              z3="-0.194065"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.464655"
                              y3="1.324723"
                              z3="-0.317112"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.500267"
                              y3="0.434917"
                              z3="-0.422457"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768072"
                              y3="-2.504364"
                              z3="-0.277033"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016567"
                              y3="1.719917"
                              z3="-0.070791"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645937"
                              y3="2.393063"
                              z3="-0.326091"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517872"
                              y3="0.791682"
                              z3="-0.517275"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.246429"
                              y3="1.227198"
                              z3="0.056102"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423068"
                              y3="-0.172206"
                              z3="0.062508"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.178805"
                              y3="2.792005"
                              z3="-0.076223"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108643"
                              y3="1.873151"
                              z3="0.156516"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390337"
                              y3="-0.981356"
                              z3="-0.0741"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55687"
                              y3="-1.995801"
                              z3="0.000522"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075575"
                              y3="-1.644002"
                              z3="-0.489222"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594394"
                              y3="-3.765109"
                              z3="0.178415"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.818979"
                              y3="-4.115706"
                              z3="1.044245"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96079"
                              y3="-4.381126"
                              z3="-0.461151"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846263"
                              y3="-0.790653"
                              z3="2.979578"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812379"
                              y3="-0.854117"
                              z3="4.125722"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767007"
                              y3="-0.931194"
                              z3="5.583665"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64844"
                              y3="-0.448572"
                              z3="6.005349"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.74553"
                              y3="-1.974557"
                              z3="5.897628"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.127473"
                              y3="-0.42818"
                              z3="5.950527"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592271"
                              y3="-0.778017"
                              z3="0.181467"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300768"
                              y3="-0.143691"
                              z3="0.329961"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24592"
                              y3="-0.951407"
                              z3="-0.402622"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967629"
                              y3="-1.440261"
                              z3="-0.288833"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907212"
                              y3="-0.529022"
                              z3="-0.185874"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13702"
                              y3="0.85606"
                              z3="-0.193366"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463717"
                              y3="1.324703"
                              z3="-0.314645"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499454"
                              y3="0.434811"
                              z3="-0.417949"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766941"
                              y3="-2.504325"
                              z3="-0.27362"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015278"
                              y3="1.720102"
                              z3="-0.072241"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645047"
                              y3="2.393031"
                              z3="-0.32394"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517211"
                              y3="0.791489"
                              z3="-0.511462"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247925"
                              y3="1.227495"
                              z3="0.053057"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424607"
                              y3="-0.171891"
                              z3="0.059988"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177586"
                              y3="2.79217"
                              z3="-0.078009"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110268"
                              y3="1.873528"
                              z3="0.151924"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391727"
                              y3="-0.981142"
                              z3="-0.074826"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558369"
                              y3="-1.995527"
                              z3="0.000288"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074782"
                              y3="-1.644158"
                              z3="-0.482773"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596091"
                              y3="-3.764749"
                              z3="0.17912"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822514"
                              y3="-4.114673"
                              z3="1.044744"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961207"
                              y3="-4.38122"
                              z3="-0.460744"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845343"
                              y3="-0.789995"
                              z3="2.97763"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80936"
                              y3="-0.854162"
                              z3="4.123673"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761276"
                              y3="-0.932118"
                              z3="5.581486"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.641664"
                              y3="-0.449294"
                              z3="6.00512"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739726"
                              y3="-1.975668"
                              z3="5.894829"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134151"
                              y3="-0.429754"
                              z3="5.946927"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593987"
                              y3="-0.777625"
                              z3="0.177861"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302733"
                              y3="-0.143152"
                              z3="0.324534"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245566"
                              y3="-0.951447"
                              z3="-0.40069"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967201"
                              y3="-1.44026"
                              z3="-0.287579"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906732"
                              y3="-0.528992"
                              z3="-0.18545"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136563"
                              y3="0.856087"
                              z3="-0.193066"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46334"
                              y3="1.324688"
                              z3="-0.31363"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499127"
                              y3="0.434764"
                              z3="-0.416133"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76649"
                              y3="-2.504317"
                              z3="-0.272292"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014759"
                              y3="1.720168"
                              z3="-0.072789"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644689"
                              y3="2.393012"
                              z3="-0.323034"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516942"
                              y3="0.791411"
                              z3="-0.509118"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248528"
                              y3="1.227605"
                              z3="0.05186"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425225"
                              y3="-0.171775"
                              z3="0.058981"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17709"
                              y3="2.792232"
                              z3="-0.078662"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11092"
                              y3="1.873667"
                              z3="0.150115"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392282"
                              y3="-0.981066"
                              z3="-0.075121"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558963"
                              y3="-1.995426"
                              z3="0.00019"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074464"
                              y3="-1.644222"
                              z3="-0.480218"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596774"
                              y3="-3.764607"
                              z3="0.179367"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823696"
                              y3="-4.114293"
                              z3="1.044959"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961584"
                              y3="-4.381213"
                              z3="-0.460541"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844956"
                              y3="-0.789727"
                              z3="2.976822"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808116"
                              y3="-0.854175"
                              z3="4.122821"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.758985"
                              y3="-0.932458"
                              z3="5.580581"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.638976"
                              y3="-0.449557"
                              z3="6.004957"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.737411"
                              y3="-1.976081"
                              z3="5.893685"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.136804"
                              y3="-0.430345"
                              z3="5.945485"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594674"
                              y3="-0.777479"
                              z3="0.176417"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303524"
                              y3="-0.14295"
                              z3="0.322357"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245646"
                              y3="-0.951438"
                              z3="-0.401127"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967298"
                              y3="-1.440262"
                              z3="-0.287864"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90684"
                              y3="-0.529001"
                              z3="-0.185545"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136665"
                              y3="0.856079"
                              z3="-0.19313"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463425"
                              y3="1.32469"
                              z3="-0.313855"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499201"
                              y3="0.434774"
                              z3="-0.416541"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766593"
                              y3="-2.504319"
                              z3="-0.272596"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014875"
                              y3="1.720151"
                              z3="-0.07266"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64477"
                              y3="2.393015"
                              z3="-0.323233"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517001"
                              y3="0.791429"
                              z3="-0.509647"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248393"
                              y3="1.227578"
                              z3="0.052134"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425087"
                              y3="-0.171802"
                              z3="0.059207"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177204"
                              y3="2.792215"
                              z3="-0.078507"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110774"
                              y3="1.873633"
                              z3="0.150534"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392157"
                              y3="-0.981084"
                              z3="-0.075058"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558828"
                              y3="-1.99545"
                              z3="0.000208"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074535"
                              y3="-1.644207"
                              z3="-0.480799"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596618"
                              y3="-3.76464"
                              z3="0.179313"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823448"
                              y3="-4.114373"
                              z3="1.04491"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961481"
                              y3="-4.381222"
                              z3="-0.460589"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845043"
                              y3="-0.789778"
                              z3="2.977002"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808395"
                              y3="-0.854167"
                              z3="4.123011"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.759501"
                              y3="-0.932378"
                              z3="5.580782"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.639578"
                              y3="-0.449489"
                              z3="6.004991"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.737939"
                              y3="-1.975984"
                              z3="5.893941"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.13621"
                              y3="-0.430214"
                              z3="5.945807"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59452"
                              y3="-0.777514"
                              z3="0.176738"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303348"
                              y3="-0.1430"
                              z3="0.322847"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245874"
                              y3="-0.951419"
                              z3="-0.402408"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967576"
                              y3="-1.440269"
                              z3="-0.288698"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907153"
                              y3="-0.52903"
                              z3="-0.185823"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136963"
                              y3="0.856053"
                              z3="-0.193308"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463671"
                              y3="1.324691"
                              z3="-0.314498"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499412"
                              y3="0.434797"
                              z3="-0.417727"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766886"
                              y3="-2.504331"
                              z3="-0.273494"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015213"
                              y3="1.7201"
                              z3="-0.072267"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645005"
                              y3="2.393018"
                              z3="-0.323792"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517173"
                              y3="0.791472"
                              z3="-0.511186"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248003"
                              y3="1.2275"
                              z3="0.052946"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42469"
                              y3="-0.171883"
                              z3="0.05987"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177532"
                              y3="2.792166"
                              z3="-0.078024"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11035"
                              y3="1.873535"
                              z3="0.15177"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391799"
                              y3="-0.98114"
                              z3="-0.074874"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558443"
                              y3="-1.995521"
                              z3="0.000257"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074737"
                              y3="-1.644171"
                              z3="-0.482506"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596148"
                              y3="-3.764739"
                              z3="0.179138"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822661"
                              y3="-4.114618"
                              z3="1.044759"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961197"
                              y3="-4.381243"
                              z3="-0.460733"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.84528"
                              y3="-0.789939"
                              z3="2.977515"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809195"
                              y3="-0.854141"
                              z3="4.123552"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761005"
                              y3="-0.932126"
                              z3="5.581361"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.641345"
                              y3="-0.449276"
                              z3="6.005067"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739476"
                              y3="-1.975683"
                              z3="5.894685"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134469"
                              y3="-0.429804"
                              z3="5.946748"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59408"
                              y3="-0.777617"
                              z3="0.177678"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302842"
                              y3="-0.143141"
                              z3="0.32427"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245883"
                              y3="-0.951417"
                              z3="-0.402443"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967587"
                              y3="-1.440269"
                              z3="-0.288722"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907164"
                              y3="-0.529032"
                              z3="-0.185829"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136972"
                              y3="0.856051"
                              z3="-0.193309"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463677"
                              y3="1.324691"
                              z3="-0.314512"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499419"
                              y3="0.4348"
                              z3="-0.417757"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766899"
                              y3="-2.504331"
                              z3="-0.273524"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015221"
                              y3="1.720096"
                              z3="-0.072252"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.645009"
                              y3="2.393019"
                              z3="-0.323803"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517178"
                              y3="0.791478"
                              z3="-0.511227"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247992"
                              y3="1.227494"
                              z3="0.052972"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424677"
                              y3="-0.171889"
                              z3="0.059889"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17754"
                              y3="2.792162"
                              z3="-0.078006"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110339"
                              y3="1.873527"
                              z3="0.151809"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391788"
                              y3="-0.981145"
                              z3="-0.074869"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55843"
                              y3="-1.995526"
                              z3="0.000257"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074746"
                              y3="-1.644167"
                              z3="-0.482557"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596142"
                              y3="-3.764745"
                              z3="0.179128"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822634"
                              y3="-4.114628"
                              z3="1.044752"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961214"
                              y3="-4.38124"
                              z3="-0.460738"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845282"
                              y3="-0.789937"
                              z3="2.977527"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809215"
                              y3="-0.854136"
                              z3="4.123565"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761046"
                              y3="-0.932115"
                              z3="5.581374"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.641391"
                              y3="-0.449261"
                              z3="6.005066"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739524"
                              y3="-1.975671"
                              z3="5.894704"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134424"
                              y3="-0.429793"
                              z3="5.94677"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594066"
                              y3="-0.777624"
                              z3="0.177703"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302827"
                              y3="-0.14315"
                              z3="0.324307"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246613"
                              y3="-0.950607"
                              z3="-0.400449"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968423"
                              y3="-1.440031"
                              z3="-0.287717"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907498"
                              y3="-0.529362"
                              z3="-0.185028"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136739"
                              y3="0.855857"
                              z3="-0.192426"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463251"
                              y3="1.325066"
                              z3="-0.312867"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499463"
                              y3="0.435662"
                              z3="-0.415284"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768194"
                              y3="-2.504234"
                              z3="-0.273767"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014508"
                              y3="1.719551"
                              z3="-0.072103"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644101"
                              y3="2.393466"
                              z3="-0.322388"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517045"
                              y3="0.792888"
                              z3="-0.508324"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248471"
                              y3="1.226558"
                              z3="0.052447"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424547"
                              y3="-0.172982"
                              z3="0.058941"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176909"
                              y3="2.791477"
                              z3="-0.07841"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111235"
                              y3="1.872169"
                              z3="0.151257"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391442"
                              y3="-0.98197"
                              z3="-0.075156"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557716"
                              y3="-1.996481"
                              z3="0.000228"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075727"
                              y3="-1.642992"
                              z3="-0.480707"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.599292"
                              y3="-3.765219"
                              z3="0.1779"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.822925"
                              y3="-4.114746"
                              z3="1.044373"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.970395"
                              y3="-4.379619"
                              z3="-0.460575"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844761"
                              y3="-0.789739"
                              z3="2.976492"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808081"
                              y3="-0.854073"
                              z3="4.122559"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.758894"
                              y3="-0.931723"
                              z3="5.58002"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.638101"
                              y3="-0.447248"
                              z3="6.004418"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.738341"
                              y3="-1.974998"
                              z3="5.894253"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.137431"
                              y3="-0.430029"
                              z3="5.944119"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593818"
                              y3="-0.778886"
                              z3="0.176145"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302732"
                              y3="-0.14451"
                              z3="0.322327"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245592"
                              y3="-0.951618"
                              z3="-0.402141"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967276"
                              y3="-1.440438"
                              z3="-0.28864"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906925"
                              y3="-0.529127"
                              z3="-0.185758"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136761"
                              y3="0.855945"
                              z3="-0.193004"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463502"
                              y3="1.324571"
                              z3="-0.313986"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499223"
                              y3="0.434632"
                              z3="-0.417243"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766523"
                              y3="-2.504495"
                              z3="-0.273595"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015086"
                              y3="1.720026"
                              z3="-0.071953"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644853"
                              y3="2.392903"
                              z3="-0.323089"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517026"
                              y3="0.791255"
                              z3="-0.5105"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248192"
                              y3="1.227443"
                              z3="0.053063"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424939"
                              y3="-0.171949"
                              z3="0.059757"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177425"
                              y3="2.792134"
                              z3="-0.077497"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110502"
                              y3="1.873505"
                              z3="0.151891"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392031"
                              y3="-0.981225"
                              z3="-0.075023"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558724"
                              y3="-1.995596"
                              z3="-0.000041"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074464"
                              y3="-1.644397"
                              z3="-0.4822"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595688"
                              y3="-3.764869"
                              z3="0.178606"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.821627"
                              y3="-4.115098"
                              z3="1.044228"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96082"
                              y3="-4.381305"
                              z3="-0.46128"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845208"
                              y3="-0.789506"
                              z3="2.977268"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809003"
                              y3="-0.853688"
                              z3="4.12327"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760518"
                              y3="-0.931652"
                              z3="5.581186"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.64042"
                              y3="-0.447944"
                              z3="6.004991"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.739867"
                              y3="-1.975327"
                              z3="5.89444"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.13557"
                              y3="-0.430118"
                              z3="5.946427"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594369"
                              y3="-0.77765"
                              z3="0.177313"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303167"
                              y3="-0.143167"
                              z3="0.323788"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24592"
                              y3="-0.951375"
                              z3="-0.402236"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967641"
                              y3="-1.440321"
                              z3="-0.288681"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90715"
                              y3="-0.529172"
                              z3="-0.185734"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136872"
                              y3="0.855929"
                              z3="-0.193018"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463555"
                              y3="1.324665"
                              z3="-0.314072"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499362"
                              y3="0.434853"
                              z3="-0.417346"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767017"
                              y3="-2.504395"
                              z3="-0.273675"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015052"
                              y3="1.719881"
                              z3="-0.071906"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644827"
                              y3="2.393004"
                              z3="-0.32323"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517101"
                              y3="0.791613"
                              z3="-0.510714"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248126"
                              y3="1.22719"
                              z3="0.053186"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424723"
                              y3="-0.172209"
                              z3="0.059867"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177324"
                              y3="2.791951"
                              z3="-0.077503"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110519"
                              y3="1.873145"
                              z3="0.152129"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391788"
                              y3="-0.981378"
                              z3="-0.074961"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558368"
                              y3="-1.995789"
                              z3="-0.000053"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074824"
                              y3="-1.64406"
                              z3="-0.482403"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596465"
                              y3="-3.765006"
                              z3="0.178342"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823635"
                              y3="-4.115093"
                              z3="1.0437"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961102"
                              y3="-4.381292"
                              z3="-0.461972"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844978"
                              y3="-0.789563"
                              z3="2.977498"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808852"
                              y3="-0.853656"
                              z3="4.123544"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760656"
                              y3="-0.93145"
                              z3="5.581336"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640486"
                              y3="-0.447682"
                              z3="6.00503"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740118"
                              y3="-1.974957"
                              z3="5.894865"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135311"
                              y3="-0.429918"
                              z3="5.946576"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594091"
                              y3="-0.778042"
                              z3="0.177534"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302898"
                              y3="-0.143629"
                              z3="0.324172"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245895"
                              y3="-0.951396"
                              z3="-0.402217"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967615"
                              y3="-1.440342"
                              z3="-0.288684"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907127"
                              y3="-0.52919"
                              z3="-0.185746"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136849"
                              y3="0.855914"
                              z3="-0.192989"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463535"
                              y3="1.324649"
                              z3="-0.314018"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499342"
                              y3="0.434834"
                              z3="-0.417302"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766991"
                              y3="-2.504418"
                              z3="-0.273692"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.015033"
                              y3="1.719874"
                              z3="-0.071891"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644804"
                              y3="2.392987"
                              z3="-0.323154"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.517085"
                              y3="0.791591"
                              z3="-0.510655"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248153"
                              y3="1.227182"
                              z3="0.053183"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424748"
                              y3="-0.172217"
                              z3="0.059837"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177308"
                              y3="2.791943"
                              z3="-0.077471"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110545"
                              y3="1.873141"
                              z3="0.152114"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391814"
                              y3="-0.981394"
                              z3="-0.075009"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558406"
                              y3="-1.995802"
                              z3="-0.000111"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074805"
                              y3="-1.644082"
                              z3="-0.482386"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596409"
                              y3="-3.764999"
                              z3="0.17827"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.823401"
                              y3="-4.115126"
                              z3="1.043659"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961143"
                              y3="-4.381277"
                              z3="-0.4620"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.84497"
                              y3="-0.789491"
                              z3="2.977513"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.808849"
                              y3="-0.853563"
                              z3="4.123559"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760619"
                              y3="-0.931409"
                              z3="5.581365"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.640388"
                              y3="-0.447537"
                              z3="6.00509"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.740214"
                              y3="-1.974948"
                              z3="5.894827"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135439"
                              y3="-0.430018"
                              z3="5.946604"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594106"
                              y3="-0.778041"
                              z3="0.17749"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302913"
                              y3="-0.143618"
                              z3="0.324092"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24583"
                              y3="-0.951529"
                              z3="-0.402642"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967575"
                              y3="-1.440613"
                              z3="-0.289297"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90705"
                              y3="-0.529534"
                              z3="-0.186207"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136657"
                              y3="0.855597"
                              z3="-0.192615"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.463299"
                              y3="1.324465"
                              z3="-0.3134"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499201"
                              y3="0.434739"
                              z3="-0.417178"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767062"
                              y3="-2.504737"
                              z3="-0.274622"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014794"
                              y3="1.719528"
                              z3="-0.071332"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644434"
                              y3="2.392795"
                              z3="-0.322055"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516944"
                              y3="0.791551"
                              z3="-0.510441"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248395"
                              y3="1.226651"
                              z3="0.053667"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424803"
                              y3="-0.172764"
                              z3="0.059719"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.177024"
                              y3="2.791594"
                              z3="-0.076412"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.110812"
                              y3="1.872568"
                              z3="0.152765"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391868"
                              y3="-0.981892"
                              z3="-0.075892"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558527"
                              y3="-1.996299"
                              z3="-0.001327"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074863"
                              y3="-1.644149"
                              z3="-0.483093"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595681"
                              y3="-3.765079"
                              z3="0.176408"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.821854"
                              y3="-4.115768"
                              z3="1.041796"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.96065"
                              y3="-4.381192"
                              z3="-0.463925"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844937"
                              y3="-0.788788"
                              z3="2.978424"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809082"
                              y3="-0.851971"
                              z3="4.124498"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760723"
                              y3="-0.930064"
                              z3="5.582519"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.638858"
                              y3="-0.44304"
                              z3="6.006362"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.744093"
                              y3="-1.973933"
                              z3="5.895473"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.137392"
                              y3="-0.432094"
                              z3="5.947695"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593933"
                              y3="-0.778638"
                              z3="0.177468"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302755"
                              y3="-0.144162"
                              z3="0.323919"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24585"
                              y3="-0.95154"
                              z3="-0.40303"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967642"
                              y3="-1.440824"
                              z3="-0.28999"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907004"
                              y3="-0.52991"
                              z3="-0.186565"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136466"
                              y3="0.855255"
                              z3="-0.192066"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46307"
                              y3="1.324331"
                              z3="-0.312512"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.499091"
                              y3="0.434773"
                              z3="-0.416808"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767263"
                              y3="-2.504988"
                              z3="-0.275862"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.014503"
                              y3="1.719036"
                              z3="-0.070514"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.644053"
                              y3="2.392676"
                              z3="-0.32057"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516813"
                              y3="0.791716"
                              z3="-0.509897"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248656"
                              y3="1.225923"
                              z3="0.054273"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424849"
                              y3="-0.173482"
                              z3="0.059693"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.176628"
                              y3="2.791123"
                              z3="-0.074956"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111141"
                              y3="1.871715"
                              z3="0.153656"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391869"
                              y3="-0.982466"
                              z3="-0.07666"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558468"
                              y3="-1.99689"
                              z3="-0.00248"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.0750"
                              y3="-1.644034"
                              z3="-0.483831"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.595279"
                              y3="-3.765281"
                              z3="0.174144"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81914"
                              y3="-4.116949"
                              z3="1.039762"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961831"
                              y3="-4.380784"
                              z3="-0.465884"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844874"
                              y3="-0.788296"
                              z3="2.978988"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809111"
                              y3="-0.850625"
                              z3="4.125096"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.760758"
                              y3="-0.928419"
                              z3="5.583267"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.636551"
                              y3="-0.436967"
                              z3="6.007043"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.749204"
                              y3="-1.972372"
                              z3="5.896371"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139937"
                              y3="-0.434774"
                              z3="5.948153"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593777"
                              y3="-0.779575"
                              z3="0.17755"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302665"
                              y3="-0.145126"
                              z3="0.323908"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246211"
                              y3="-0.951353"
                              z3="-0.405466"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968266"
                              y3="-1.441511"
                              z3="-0.29322"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907177"
                              y3="-0.531334"
                              z3="-0.187716"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135989"
                              y3="0.853962"
                              z3="-0.189823"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.462359"
                              y3="1.323948"
                              z3="-0.309463"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498826"
                              y3="0.435138"
                              z3="-0.416172"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768451"
                              y3="-2.505828"
                              z3="-0.281378"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013634"
                              y3="1.716999"
                              z3="-0.06645"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.64274"
                              y3="2.392372"
                              z3="-0.315125"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.516387"
                              y3="0.792716"
                              z3="-0.508792"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249304"
                              y3="1.222923"
                              z3="0.057803"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424664"
                              y3="-0.176495"
                              z3="0.06058"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.175302"
                              y3="2.789156"
                              z3="-0.068463"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112065"
                              y3="1.868105"
                              z3="0.158783"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391452"
                              y3="-0.984769"
                              z3="-0.0787"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557651"
                              y3="-1.999352"
                              z3="-0.006407"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075776"
                              y3="-1.643275"
                              z3="-0.488016"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.593808"
                              y3="-3.766885"
                              z3="0.165264"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.811632"
                              y3="-4.122451"
                              z3="1.030893"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.964104"
                              y3="-4.380057"
                              z3="-0.474871"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844919"
                              y3="-0.787124"
                              z3="2.980899"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809664"
                              y3="-0.846053"
                              z3="4.127166"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761842"
                              y3="-0.921337"
                              z3="5.585781"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.627638"
                              y3="-0.411322"
                              z3="6.008656"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.771276"
                              y3="-1.964851"
                              z3="5.900896"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.149009"
                              y3="-0.44518"
                              z3="5.949166"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592916"
                              y3="-0.783506"
                              z3="0.17874"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30204"
                              y3="-0.149394"
                              z3="0.325713"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246784"
                              y3="-0.951021"
                              z3="-0.41176"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969504"
                              y3="-1.443431"
                              z3="-0.301696"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907354"
                              y3="-0.535222"
                              z3="-0.189756"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134545"
                              y3="0.850342"
                              z3="-0.182513"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.460293"
                              y3="1.322677"
                              z3="-0.299987"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497809"
                              y3="0.43584"
                              z3="-0.413565"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.771041"
                              y3="-2.508078"
                              z3="-0.296617"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011249"
                              y3="1.711349"
                              z3="-0.053434"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.639266"
                              y3="2.391286"
                              z3="-0.298819"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.514921"
                              y3="0.795132"
                              z3="-0.504853"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.251056"
                              y3="1.214853"
                              z3="0.068932"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424459"
                              y3="-0.184659"
                              z3="0.063692"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.171782"
                              y3="2.783648"
                              z3="-0.048542"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.114511"
                              y3="1.85836"
                              z3="0.174696"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390623"
                              y3="-0.990949"
                              z3="-0.082991"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55568"
                              y3="-2.00606"
                              z3="-0.016732"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077258"
                              y3="-1.641415"
                              z3="-0.499529"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.590087"
                              y3="-3.772944"
                              z3="0.140389"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796986"
                              y3="-4.139135"
                              z3="1.004375"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.965763"
                              y3="-4.380108"
                              z3="-0.502375"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843043"
                              y3="-0.786735"
                              z3="2.984237"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.80963"
                              y3="-0.835198"
                              z3="4.13099"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.763914"
                              y3="-0.900038"
                              z3="5.590631"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.602401"
                              y3="-0.342356"
                              z3="6.009138"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.827029"
                              y3="-1.939312"
                              z3="5.914283"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.170904"
                              y3="-0.46838"
                              z3="5.949508"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59133"
                              y3="-0.794035"
                              z3="0.1813"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301047"
                              y3="-0.161167"
                              z3="0.331272"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.243795"
                              y3="-0.952659"
                              z3="-0.41024"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966643"
                              y3="-1.446827"
                              z3="-0.306953"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.903639"
                              y3="-0.540375"
                              z3="-0.18909"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.1300"
                              y3="0.84519"
                              z3="-0.168802"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.455687"
                              y3="1.319389"
                              z3="-0.279373"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.493994"
                              y3="0.434272"
                              z3="-0.399076"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768862"
                              y3="-2.511562"
                              z3="-0.311985"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.00596"
                              y3="1.704405"
                              z3="-0.034776"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.633916"
                              y3="2.38802"
                              z3="-0.268532"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511037"
                              y3="0.794955"
                              z3="-0.485705"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.256289"
                              y3="1.206045"
                              z3="0.080854"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.428528"
                              y3="-0.193303"
                              z3="0.063604"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.166227"
                              y3="2.776603"
                              z3="-0.020075"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.120381"
                              y3="1.848045"
                              z3="0.190999"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39409"
                              y3="-0.997783"
                              z3="-0.089342"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558417"
                              y3="-2.013471"
                              z3="-0.031349"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074879"
                              y3="-1.641695"
                              z3="-0.50297"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589583"
                              y3="-3.782119"
                              z3="0.106616"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.788373"
                              y3="-4.161172"
                              z3="0.966981"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.965794"
                              y3="-4.383015"
                              z3="-0.541732"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.822241"
                              y3="-0.79598"
                              z3="2.980926"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.794145"
                              y3="-0.826319"
                              z3="4.128399"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.754695"
                              y3="-0.868965"
                              z3="5.589281"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.572955"
                              y3="-0.273321"
                              z3="5.995615"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.857901"
                              y3="-1.899859"
                              z3="5.929509"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.194898"
                              y3="-0.466952"
                              z3="5.944169"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595073"
                              y3="-0.804868"
                              z3="0.176082"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305921"
                              y3="-0.173434"
                              z3="0.327241"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246043"
                              y3="-0.951262"
                              z3="-0.414506"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969212"
                              y3="-1.445458"
                              z3="-0.307371"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906295"
                              y3="-0.538969"
                              z3="-0.188989"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.132337"
                              y3="0.846723"
                              z3="-0.172925"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.457676"
                              y3="1.320944"
                              z3="-0.287549"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495893"
                              y3="0.43578"
                              z3="-0.407131"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.771611"
                              y3="-2.510262"
                              z3="-0.309509"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.008277"
                              y3="1.705875"
                              z3="-0.038456"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635784"
                              y3="2.38971"
                              z3="-0.27947"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51265"
                              y3="0.796582"
                              z3="-0.496277"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.253557"
                              y3="1.207581"
                              z3="0.080473"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425779"
                              y3="-0.191962"
                              z3="0.06679"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.167888"
                              y3="2.778284"
                              z3="-0.026708"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.117603"
                              y3="1.849578"
                              z3="0.190368"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391308"
                              y3="-0.996423"
                              z3="-0.084917"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555276"
                              y3="-2.012116"
                              z3="-0.02559"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077007"
                              y3="-1.64034"
                              z3="-0.507112"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588416"
                              y3="-3.78105"
                              z3="0.115668"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.79029"
                              y3="-4.157967"
                              z3="0.976234"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.964556"
                              y3="-4.38226"
                              z3="-0.532349"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.83409"
                              y3="-0.791303"
                              z3="2.982475"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.803511"
                              y3="-0.828054"
                              z3="4.129759"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.761706"
                              y3="-0.876963"
                              z3="5.58996"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.577641"
                              y3="-0.281545"
                              z3="6.000744"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.866095"
                              y3="-1.908778"
                              z3="5.926304"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.189066"
                              y3="-0.478179"
                              z3="5.944745"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592224"
                              y3="-0.803177"
                              z3="0.18125"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302535"
                              y3="-0.171743"
                              z3="0.334363"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247337"
                              y3="-0.950226"
                              z3="-0.418324"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970744"
                              y3="-1.444196"
                              z3="-0.307336"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908231"
                              y3="-0.537546"
                              z3="-0.186826"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134279"
                              y3="0.848086"
                              z3="-0.174622"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459295"
                              y3="1.322095"
                              z3="-0.293399"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497097"
                              y3="0.436741"
                              z3="-0.413621"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772966"
                              y3="-2.508935"
                              z3="-0.307679"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.010453"
                              y3="1.707192"
                              z3="-0.038317"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637695"
                              y3="2.39095"
                              z3="-0.287453"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513564"
                              y3="0.797597"
                              z3="-0.505265"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.251025"
                              y3="1.209384"
                              z3="0.083181"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423916"
                              y3="-0.190399"
                              z3="0.071512"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.169859"
                              y3="2.779673"
                              z3="-0.029386"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.114932"
                              y3="1.851417"
                              z3="0.19347"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.3893"
                              y3="-0.994841"
                              z3="-0.078098"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552937"
                              y3="-2.010708"
                              z3="-0.01919"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077771"
                              y3="-1.639444"
                              z3="-0.511839"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586479"
                              y3="-3.783669"
                              z3="0.123566"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799714"
                              y3="-4.158629"
                              z3="0.98207"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.954064"
                              y3="-4.386135"
                              z3="-0.528125"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842196"
                              y3="-0.789237"
                              z3="2.980238"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.810153"
                              y3="-0.831376"
                              z3="4.127428"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.767415"
                              y3="-0.881526"
                              z3="5.586588"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.581405"
                              y3="-0.285803"
                              z3="5.999206"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.872178"
                              y3="-1.912612"
                              z3="5.923566"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.183442"
                              y3="-0.483493"
                              z3="5.940399"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591091"
                              y3="-0.800845"
                              z3="0.185085"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300777"
                              y3="-0.170272"
                              z3="0.343448"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246816"
                              y3="-0.950476"
                              z3="-0.417464"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970142"
                              y3="-1.444355"
                              z3="-0.306861"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907725"
                              y3="-0.53762"
                              z3="-0.186484"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.133886"
                              y3="0.847995"
                              z3="-0.173994"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.458956"
                              y3="1.321895"
                              z3="-0.292304"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.496702"
                              y3="0.436434"
                              z3="-0.41243"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772256"
                              y3="-2.509053"
                              z3="-0.307531"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.010136"
                              y3="1.707238"
                              z3="-0.037811"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637467"
                              y3="2.390724"
                              z3="-0.286178"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513209"
                              y3="0.797213"
                              z3="-0.50388"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.251381"
                              y3="1.209552"
                              z3="0.083176"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424392"
                              y3="-0.190269"
                              z3="0.070975"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.169672"
                              y3="2.779694"
                              z3="-0.028604"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.115249"
                              y3="1.851668"
                              z3="0.193416"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389826"
                              y3="-0.994824"
                              z3="-0.078288"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.5536"
                              y3="-2.01068"
                              z3="-0.019703"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077172"
                              y3="-1.639744"
                              z3="-0.51104"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586084"
                              y3="-3.784411"
                              z3="0.122777"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800024"
                              y3="-4.159333"
                              z3="0.981084"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.952549"
                              y3="-4.387133"
                              z3="-0.529305"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.840953"
                              y3="-0.789639"
                              z3="2.979782"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.809129"
                              y3="-0.831187"
                              z3="4.126988"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.7662"
                              y3="-0.880698"
                              z3="5.586158"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.57993"
                              y3="-0.284587"
                              z3="5.998681"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.87116"
                              y3="-1.911582"
                              z3="5.923682"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.184834"
                              y3="-0.482765"
                              z3="5.939586"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591814"
                              y3="-0.800639"
                              z3="0.18359"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301532"
                              y3="-0.170174"
                              z3="0.342256"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246177"
                              y3="-0.950739"
                              z3="-0.415923"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969408"
                              y3="-1.444502"
                              z3="-0.305925"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90705"
                              y3="-0.537655"
                              z3="-0.186067"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.133347"
                              y3="0.847938"
                              z3="-0.173433"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.458502"
                              y3="1.321714"
                              z3="-0.291061"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.496204"
                              y3="0.436136"
                              z3="-0.410715"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.771409"
                              y3="-2.509168"
                              z3="-0.306785"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.009656"
                              y3="1.707356"
                              z3="-0.037726"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637111"
                              y3="2.390524"
                              z3="-0.284853"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.512768"
                              y3="0.796819"
                              z3="-0.501753"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.251954"
                              y3="1.209827"
                              z3="0.082633"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42509"
                              y3="-0.189989"
                              z3="0.070045"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.169384"
                              y3="2.779776"
                              z3="-0.028379"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.115785"
                              y3="1.852072"
                              z3="0.192553"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.390558"
                              y3="-0.994716"
                              z3="-0.078628"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.554489"
                              y3="-2.010536"
                              z3="-0.020208"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076479"
                              y3="-1.640079"
                              z3="-0.509247"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585934"
                              y3="-3.784969"
                              z3="0.122239"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800028"
                              y3="-4.159934"
                              z3="0.980466"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951602"
                              y3="-4.387978"
                              z3="-0.530018"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839728"
                              y3="-0.789862"
                              z3="2.979186"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.807596"
                              y3="-0.830967"
                              z3="4.126383"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.764246"
                              y3="-0.880248"
                              z3="5.585569"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.577669"
                              y3="-0.283837"
                              z3="5.998242"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.869404"
                              y3="-1.91105"
                              z3="5.923283"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.187023"
                              y3="-0.48257"
                              z3="5.938621"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.592739"
                              y3="-0.800269"
                              z3="0.181609"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.302546"
                              y3="-0.169855"
                              z3="0.340167"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245697"
                              y3="-0.950856"
                              z3="-0.414059"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968844"
                              y3="-1.444515"
                              z3="-0.304607"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90649"
                              y3="-0.537557"
                              z3="-0.185626"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.132868"
                              y3="0.848033"
                              z3="-0.173243"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.458106"
                              y3="1.321695"
                              z3="-0.290275"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49581"
                              y3="0.436006"
                              z3="-0.409122"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770772"
                              y3="-2.509166"
                              z3="-0.305297"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.009184"
                              y3="1.707603"
                              z3="-0.038345"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.636774"
                              y3="2.390495"
                              z3="-0.284295"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.512435"
                              y3="0.796597"
                              z3="-0.499764"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.25252"
                              y3="1.210209"
                              z3="0.081466"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425736"
                              y3="-0.189592"
                              z3="0.06898"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.169019"
                              y3="2.780009"
                              z3="-0.029151"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.116349"
                              y3="1.852573"
                              z3="0.190786"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391193"
                              y3="-0.994479"
                              z3="-0.078858"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555258"
                              y3="-2.010259"
                              z3="-0.020285"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075996"
                              y3="-1.640273"
                              z3="-0.506785"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586103"
                              y3="-3.785099"
                              z3="0.122632"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800232"
                              y3="-4.159887"
                              z3="0.980912"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.95134"
                              y3="-4.388451"
                              z3="-0.529546"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839572"
                              y3="-0.789505"
                              z3="2.978578"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806557"
                              y3="-0.830821"
                              z3="4.125732"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.762124"
                              y3="-0.88079"
                              z3="5.584871"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.574909"
                              y3="-0.284125"
                              z3="5.998444"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.867594"
                              y3="-1.911697"
                              z3="5.92216"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.189638"
                              y3="-0.483819"
                              z3="5.937374"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593542"
                              y3="-0.799759"
                              z3="0.179766"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303454"
                              y3="-0.169326"
                              z3="0.337835"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244826"
                              y3="-0.95098"
                              z3="-0.409683"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967804"
                              y3="-1.444467"
                              z3="-0.30158"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905371"
                              y3="-0.537325"
                              z3="-0.184718"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131831"
                              y3="0.848265"
                              z3="-0.173017"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.457251"
                              y3="1.321748"
                              z3="-0.28866"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495036"
                              y3="0.435885"
                              z3="-0.405468"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769643"
                              y3="-2.509109"
                              z3="-0.301737"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.008077"
                              y3="1.708055"
                              z3="-0.040065"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.63598"
                              y3="2.390543"
                              z3="-0.283235"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.5118"
                              y3="0.79633"
                              z3="-0.495041"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.253822"
                              y3="1.210863"
                              z3="0.078584"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.427115"
                              y3="-0.188909"
                              z3="0.066668"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.168021"
                              y3="2.780452"
                              z3="-0.031361"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.117707"
                              y3="1.853411"
                              z3="0.186452"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392477"
                              y3="-0.994028"
                              z3="-0.079383"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556733"
                              y3="-2.009741"
                              z3="-0.020323"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.0752"
                              y3="-1.640528"
                              z3="-0.500788"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.58708"
                              y3="-3.784935"
                              z3="0.12372"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.801842"
                              y3="-4.159267"
                              z3="0.982024"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951304"
                              y3="-4.38894"
                              z3="-0.528413"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839539"
                              y3="-0.788601"
                              z3="2.977126"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.804346"
                              y3="-0.830684"
                              z3="4.124179"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.757215"
                              y3="-0.882259"
                              z3="5.58319"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.568474"
                              y3="-0.285017"
                              z3="5.998962"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.863343"
                              y3="-1.913409"
                              z3="5.919511"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.195724"
                              y3="-0.486888"
                              z3="5.934293"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595132"
                              y3="-0.798891"
                              z3="0.176246"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305282"
                              y3="-0.168331"
                              z3="0.332794"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244274"
                              y3="-0.95099"
                              z3="-0.405986"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967128"
                              y3="-1.444415"
                              z3="-0.299173"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.904548"
                              y3="-0.537203"
                              z3="-0.184082"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.130986"
                              y3="0.848396"
                              z3="-0.172865"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.456549"
                              y3="1.321817"
                              z3="-0.287257"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.494475"
                              y3="0.435896"
                              z3="-0.402298"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768967"
                              y3="-2.509065"
                              z3="-0.298871"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.007097"
                              y3="1.708235"
                              z3="-0.041511"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635267"
                              y3="2.390617"
                              z3="-0.282204"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511353"
                              y3="0.796287"
                              z3="-0.490799"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.254934"
                              y3="1.211088"
                              z3="0.076209"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.428188"
                              y3="-0.188672"
                              z3="0.064921"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.166998"
                              y3="2.780644"
                              z3="-0.033199"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.118921"
                              y3="1.853688"
                              z3="0.182921"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393417"
                              y3="-0.993845"
                              z3="-0.079895"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55772"
                              y3="-2.009536"
                              z3="-0.020501"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07478"
                              y3="-1.640595"
                              z3="-0.495588"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588482"
                              y3="-3.784527"
                              z3="0.124249"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.80487"
                              y3="-4.158521"
                              z3="0.982294"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951295"
                              y3="-4.388927"
                              z3="-0.528301"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839206"
                              y3="-0.788036"
                              z3="2.97591"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.802341"
                              y3="-0.830703"
                              z3="4.122893"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.75306"
                              y3="-0.883168"
                              z3="5.581805"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.563227"
                              y3="-0.285532"
                              z3="5.999164"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.859495"
                              y3="-1.914444"
                              z3="5.917641"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.200725"
                              y3="-0.48876"
                              z3="5.931705"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59625"
                              y3="-0.798596"
                              z3="0.174025"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.306596"
                              y3="-0.167888"
                              z3="0.329071"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244867"
                              y3="-0.950838"
                              z3="-0.407806"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967814"
                              y3="-1.444427"
                              z3="-0.300595"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905173"
                              y3="-0.537379"
                              z3="-0.184675"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131456"
                              y3="0.848232"
                              z3="-0.173163"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.456927"
                              y3="1.32183"
                              z3="-0.288095"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.494909"
                              y3="0.436077"
                              z3="-0.40384"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769781"
                              y3="-2.509103"
                              z3="-0.300393"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.007512"
                              y3="1.707833"
                              z3="-0.040881"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635536"
                              y3="2.390648"
                              z3="-0.28277"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511727"
                              y3="0.796607"
                              z3="-0.492596"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.254388"
                              y3="1.210459"
                              z3="0.077528"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.427476"
                              y3="-0.189322"
                              z3="0.066161"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.167215"
                              y3="2.780271"
                              z3="-0.032377"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.118401"
                              y3="1.85288"
                              z3="0.184994"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392689"
                              y3="-0.994254"
                              z3="-0.079746"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556798"
                              y3="-2.010015"
                              z3="-0.020766"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075432"
                              y3="-1.640327"
                              z3="-0.497837"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588649"
                              y3="-3.784395"
                              z3="0.123157"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.806516"
                              y3="-4.158739"
                              z3="0.980699"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950613"
                              y3="-4.388411"
                              z3="-0.530223"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839196"
                              y3="-0.788541"
                              z3="2.976808"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.803391"
                              y3="-0.830738"
                              z3="4.123857"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.755169"
                              y3="-0.882127"
                              z3="5.58283"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.565885"
                              y3="-0.28454"
                              z3="5.999182"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.861401"
                              y3="-1.913207"
                              z3="5.919353"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.198196"
                              y3="-0.487044"
                              z3="5.933145"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595292"
                              y3="-0.799429"
                              z3="0.176367"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305531"
                              y3="-0.168757"
                              z3="0.331958"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245271"
                              y3="-0.950769"
                              z3="-0.409587"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968296"
                              y3="-1.444477"
                              z3="-0.301929"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905643"
                              y3="-0.537562"
                              z3="-0.185058"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131851"
                              y3="0.848053"
                              z3="-0.17309"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.45724"
                              y3="1.321781"
                              z3="-0.288507"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495227"
                              y3="0.436146"
                              z3="-0.405158"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770341"
                              y3="-2.509163"
                              z3="-0.302055"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.0079"
                              y3="1.707496"
                              z3="-0.039915"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635791"
                              y3="2.390606"
                              z3="-0.282828"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511982"
                              y3="0.796779"
                              z3="-0.494277"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.253896"
                              y3="1.209969"
                              z3="0.078933"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42691"
                              y3="-0.189836"
                              z3="0.067205"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.167512"
                              y3="2.779944"
                              z3="-0.031087"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.117908"
                              y3="1.852256"
                              z3="0.187092"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392137"
                              y3="-0.994593"
                              z3="-0.079612"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55612"
                              y3="-2.010395"
                              z3="-0.021007"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075833"
                              y3="-1.640168"
                              z3="-0.500317"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588489"
                              y3="-3.784543"
                              z3="0.122164"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.807017"
                              y3="-4.159155"
                              z3="0.979435"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950237"
                              y3="-4.388206"
                              z3="-0.531672"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.838843"
                              y3="-0.789151"
                              z3="2.977374"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.804031"
                              y3="-0.830798"
                              z3="4.124477"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.757065"
                              y3="-0.880984"
                              z3="5.583531"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.568404"
                              y3="-0.283417"
                              z3="5.998658"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.863124"
                              y3="-1.91182"
                              z3="5.920857"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.195804"
                              y3="-0.485167"
                              z3="5.934368"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594606"
                              y3="-0.800092"
                              z3="0.177993"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304751"
                              y3="-0.169492"
                              z3="0.334288"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244647"
                              y3="-0.950697"
                              z3="-0.405294"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967517"
                              y3="-1.444286"
                              z3="-0.298908"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.904723"
                              y3="-0.537256"
                              z3="-0.184177"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.130952"
                              y3="0.848365"
                              z3="-0.173031"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.456502"
                              y3="1.321969"
                              z3="-0.287108"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.494626"
                              y3="0.436216"
                              z3="-0.401679"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76954"
                              y3="-2.508967"
                              z3="-0.298436"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.00686"
                              y3="1.707935"
                              z3="-0.041975"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635067"
                              y3="2.390795"
                              z3="-0.28208"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511508"
                              y3="0.796751"
                              z3="-0.489777"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.255091"
                              y3="1.210529"
                              z3="0.075707"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.428119"
                              y3="-0.189279"
                              z3="0.064909"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.166486"
                              y3="2.780385"
                              z3="-0.033818"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.119217"
                              y3="1.852922"
                              z3="0.182277"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393194"
                              y3="-0.994167"
                              z3="-0.080064"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557266"
                              y3="-2.009908"
                              z3="-0.020695"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075315"
                              y3="-1.640191"
                              z3="-0.494375"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589855"
                              y3="-3.783961"
                              z3="0.123977"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.809526"
                              y3="-4.157617"
                              z3="0.981373"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951049"
                              y3="-4.388178"
                              z3="-0.529657"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.839402"
                              y3="-0.787965"
                              z3="2.975829"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.802155"
                              y3="-0.83106"
                              z3="4.122804"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.752277"
                              y3="-0.883048"
                              z3="5.581699"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.562165"
                              y3="-0.28514"
                              z3="5.999152"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.858717"
                              y3="-1.914166"
                              z3="5.918029"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.201691"
                              y3="-0.488611"
                              z3="5.931086"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.595949"
                              y3="-0.799439"
                              z3="0.174886"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.3063"
                              y3="-0.168686"
                              z3="0.329621"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244818"
                              y3="-0.950769"
                              z3="-0.406835"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967738"
                              y3="-1.444406"
                              z3="-0.300064"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905006"
                              y3="-0.537423"
                              z3="-0.184484"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131236"
                              y3="0.848192"
                              z3="-0.172888"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.45673"
                              y3="1.321844"
                              z3="-0.287358"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.4948"
                              y3="0.436139"
                              z3="-0.402758"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769755"
                              y3="-2.509084"
                              z3="-0.299958"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.007191"
                              y3="1.707713"
                              z3="-0.041022"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635299"
                              y3="2.390668"
                              z3="-0.28198"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511636"
                              y3="0.796716"
                              z3="-0.491184"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.254712"
                              y3="1.210262"
                              z3="0.076962"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.427742"
                              y3="-0.189541"
                              z3="0.065663"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.166823"
                              y3="2.78016"
                              z3="-0.032487"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.118802"
                              y3="1.852612"
                              z3="0.18416"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392872"
                              y3="-0.99438"
                              z3="-0.07999"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556915"
                              y3="-2.010148"
                              z3="-0.020997"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075438"
                              y3="-1.640222"
                              z3="-0.496601"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589337"
                              y3="-3.78427"
                              z3="0.122927"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.808088"
                              y3="-4.158396"
                              z3="0.980354"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951115"
                              y3="-4.388176"
                              z3="-0.530666"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.838857"
                              y3="-0.788512"
                              z3="2.976388"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.802649"
                              y3="-0.830875"
                              z3="4.123422"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.753915"
                              y3="-0.881976"
                              z3="5.582382"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.564356"
                              y3="-0.284142"
                              z3="5.998872"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.860225"
                              y3="-1.912946"
                              z3="5.919225"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.199641"
                              y3="-0.486983"
                              z3="5.932287"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59554"
                              y3="-0.799744"
                              z3="0.175797"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305834"
                              y3="-0.169069"
                              z3="0.331107"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245047"
                              y3="-0.950897"
                              z3="-0.40911"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96804"
                              y3="-1.444606"
                              z3="-0.301824"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905388"
                              y3="-0.537695"
                              z3="-0.18495"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131624"
                              y3="0.84791"
                              z3="-0.172615"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.457044"
                              y3="1.321638"
                              z3="-0.287632"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495034"
                              y3="0.436009"
                              z3="-0.404282"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770055"
                              y3="-2.509283"
                              z3="-0.302295"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.007663"
                              y3="1.707352"
                              z3="-0.039515"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635617"
                              y3="2.390457"
                              z3="-0.281673"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511811"
                              y3="0.796644"
                              z3="-0.493133"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.254173"
                              y3="1.209833"
                              z3="0.078908"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.427211"
                              y3="-0.189963"
                              z3="0.066819"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.167317"
                              y3="2.779789"
                              z3="-0.030401"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.118194"
                              y3="1.85212"
                              z3="0.18703"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392424"
                              y3="-0.994723"
                              z3="-0.079918"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556427"
                              y3="-2.01053"
                              z3="-0.021527"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075604"
                              y3="-1.640288"
                              z3="-0.499883"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588601"
                              y3="-3.784761"
                              z3="0.121257"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.80627"
                              y3="-4.15962"
                              z3="0.97864"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950943"
                              y3="-4.388256"
                              z3="-0.532403"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.837875"
                              y3="-0.789368"
                              z3="2.977157"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.803182"
                              y3="-0.830595"
                              z3="4.124278"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756284"
                              y3="-0.88024"
                              z3="5.583351"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.567663"
                              y3="-0.282565"
                              z3="5.998233"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.862307"
                              y3="-1.91096"
                              z3="5.921053"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.196557"
                              y3="-0.484258"
                              z3="5.93408"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594954"
                              y3="-0.800233"
                              z3="0.177202"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305144"
                              y3="-0.169667"
                              z3="0.333429"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245156"
                              y3="-0.950944"
                              z3="-0.410066"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968178"
                              y3="-1.444683"
                              z3="-0.302546"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905559"
                              y3="-0.537806"
                              z3="-0.185143"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131796"
                              y3="0.847799"
                              z3="-0.172515"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.457181"
                              y3="1.321558"
                              z3="-0.287779"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495141"
                              y3="0.43596"
                              z3="-0.404953"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770196"
                              y3="-2.50936"
                              z3="-0.303236"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.007867"
                              y3="1.707206"
                              z3="-0.038889"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635755"
                              y3="2.390376"
                              z3="-0.281597"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511893"
                              y3="0.796619"
                              z3="-0.4940"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.253934"
                              y3="1.209653"
                              z3="0.079733"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426977"
                              y3="-0.19014"
                              z3="0.067329"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.167519"
                              y3="2.779642"
                              z3="-0.029536"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11793"
                              y3="1.851908"
                              z3="0.188249"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392226"
                              y3="-0.994863"
                              z3="-0.079868"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556217"
                              y3="-2.010688"
                              z3="-0.021734"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075689"
                              y3="-1.64031"
                              z3="-0.50125"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588313"
                              y3="-3.784975"
                              z3="0.120579"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.805546"
                              y3="-4.160151"
                              z3="0.977933"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950867"
                              y3="-4.388301"
                              z3="-0.53312"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.837478"
                              y3="-0.789688"
                              z3="2.977471"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.803428"
                              y3="-0.83044"
                              z3="4.124628"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.757298"
                              y3="-0.879531"
                              z3="5.583742"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.569085"
                              y3="-0.281961"
                              z3="5.997979"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.863179"
                              y3="-1.910163"
                              z3="5.92176"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.195233"
                              y3="-0.483128"
                              z3="5.93484"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594694"
                              y3="-0.800433"
                              z3="0.177832"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304839"
                              y3="-0.169911"
                              z3="0.334435"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245196"
                              y3="-0.950938"
                              z3="-0.410268"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968225"
                              y3="-1.444679"
                              z3="-0.30267"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905612"
                              y3="-0.537803"
                              z3="-0.185187"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131849"
                              y3="0.847801"
                              z3="-0.172561"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.457226"
                              y3="1.321562"
                              z3="-0.287907"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49518"
                              y3="0.435966"
                              z3="-0.405156"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770244"
                              y3="-2.509356"
                              z3="-0.303358"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.007928"
                              y3="1.707205"
                              z3="-0.038852"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635799"
                              y3="2.39038"
                              z3="-0.281724"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511926"
                              y3="0.796627"
                              z3="-0.494263"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.253864"
                              y3="1.20965"
                              z3="0.079848"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426908"
                              y3="-0.190143"
                              z3="0.067437"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.16758"
                              y3="2.779642"
                              z3="-0.029501"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.117853"
                              y3="1.851904"
                              z3="0.188422"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392165"
                              y3="-0.994863"
                              z3="-0.07983"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556154"
                              y3="-2.010689"
                              z3="-0.021704"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075724"
                              y3="-1.640303"
                              z3="-0.501511"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.588239"
                              y3="-3.78498"
                              z3="0.120605"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.805425"
                              y3="-4.160162"
                              z3="0.977969"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950824"
                              y3="-4.388307"
                              z3="-0.533077"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.837573"
                              y3="-0.789654"
                              z3="2.977549"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.803588"
                              y3="-0.83042"
                              z3="4.124707"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.757544"
                              y3="-0.879541"
                              z3="5.583824"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.569375"
                              y3="-0.282004"
                              z3="5.998023"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.86341"
                              y3="-1.910182"
                              z3="5.921815"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.194953"
                              y3="-0.483111"
                              z3="5.934984"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594618"
                              y3="-0.800437"
                              z3="0.177991"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.304751"
                              y3="-0.16992"
                              z3="0.33467"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24754"
                              y3="-0.95009"
                              z3="-0.418278"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970916"
                              y3="-1.443889"
                              z3="-0.306601"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908515"
                              y3="-0.537038"
                              z3="-0.187016"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13458"
                              y3="0.848606"
                              z3="-0.176477"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459547"
                              y3="1.322409"
                              z3="-0.29609"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497321"
                              y3="0.436833"
                              z3="-0.415313"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773105"
                              y3="-2.508601"
                              z3="-0.305611"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.010903"
                              y3="1.707982"
                              z3="-0.04023"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637997"
                              y3="2.391248"
                              z3="-0.291461"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513775"
                              y3="0.797549"
                              z3="-0.507549"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.250433"
                              y3="1.210365"
                              z3="0.082634"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423393"
                              y3="-0.189478"
                              z3="0.071785"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170387"
                              y3="2.780449"
                              z3="-0.032415"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.114195"
                              y3="1.852599"
                              z3="0.19303"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388888"
                              y3="-0.994184"
                              z3="-0.077332"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552755"
                              y3="-2.00999"
                              z3="-0.018429"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077921"
                              y3="-1.639446"
                              z3="-0.511067"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585249"
                              y3="-3.784191"
                              z3="0.125611"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.802612"
                              y3="-4.158318"
                              z3="0.983376"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948493"
                              y3="-4.38785"
                              z3="-0.527393"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.847403"
                              y3="-0.786158"
                              z3="2.981778"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81386"
                              y3="-0.830258"
                              z3="4.128834"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.768347"
                              y3="-0.884012"
                              z3="5.587765"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.580301"
                              y3="-0.287732"
                              z3="6.003572"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.874377"
                              y3="-1.915699"
                              z3="5.92247"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.184039"
                              y3="-0.488696"
                              z3="5.940499"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590764"
                              y3="-0.799743"
                              z3="0.185109"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300324"
                              y3="-0.169424"
                              z3="0.345076"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247617"
                              y3="-0.950248"
                              z3="-0.419929"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971059"
                              y3="-1.444116"
                              z3="-0.307912"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908728"
                              y3="-0.537336"
                              z3="-0.187251"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134802"
                              y3="0.848298"
                              z3="-0.175909"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459717"
                              y3="1.322181"
                              z3="-0.29583"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497415"
                              y3="0.436677"
                              z3="-0.416181"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773233"
                              y3="-2.508827"
                              z3="-0.307522"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011183"
                              y3="1.707599"
                              z3="-0.038721"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638173"
                              y3="2.391022"
                              z3="-0.290614"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513814"
                              y3="0.79745"
                              z3="-0.508761"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.250129"
                              y3="1.209924"
                              z3="0.084216"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423131"
                              y3="-0.189913"
                              z3="0.072525"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.1707"
                              y3="2.780066"
                              z3="-0.0302"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113852"
                              y3="1.852088"
                              z3="0.195356"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388675"
                              y3="-0.994543"
                              z3="-0.077387"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55249"
                              y3="-2.010388"
                              z3="-0.019051"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077935"
                              y3="-1.639541"
                              z3="-0.513635"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584755"
                              y3="-3.784619"
                              z3="0.123959"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.801319"
                              y3="-4.15938"
                              z3="0.981659"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948389"
                              y3="-4.38794"
                              z3="-0.529145"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846047"
                              y3="-0.786998"
                              z3="2.982223"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81375"
                              y3="-0.830072"
                              z3="4.129347"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.769851"
                              y3="-0.882238"
                              z3="5.588413"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.582723"
                              y3="-0.286155"
                              z3="6.002668"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.875476"
                              y3="-1.913665"
                              z3="5.924069"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.181836"
                              y3="-0.485856"
                              z3="5.941825"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590478"
                              y3="-0.800248"
                              z3="0.18584"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299996"
                              y3="-0.169976"
                              z3="0.346224"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247927"
                              y3="-0.950494"
                              z3="-0.423672"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.9715"
                              y3="-1.444491"
                              z3="-0.310812"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909314"
                              y3="-0.537843"
                              z3="-0.187956"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135408"
                              y3="0.847779"
                              z3="-0.175258"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.460195"
                              y3="1.321798"
                              z3="-0.296033"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497742"
                              y3="0.436425"
                              z3="-0.418571"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773668"
                              y3="-2.509199"
                              z3="-0.311448"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011928"
                              y3="1.706952"
                              z3="-0.036011"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638663"
                              y3="2.390636"
                              z3="-0.289768"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.514032"
                              y3="0.797301"
                              z3="-0.511873"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249284"
                              y3="1.209166"
                              z3="0.087514"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422324"
                              y3="-0.190653"
                              z3="0.074368"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.171506"
                              y3="2.779397"
                              z3="-0.026398"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112894"
                              y3="1.851218"
                              z3="0.200213"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.38801"
                              y3="-0.995156"
                              z3="-0.077344"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.551767"
                              y3="-2.011061"
                              z3="-0.020016"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078125"
                              y3="-1.639677"
                              z3="-0.519131"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583524"
                              y3="-3.785446"
                              z3="0.121202"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798356"
                              y3="-4.161412"
                              z3="0.978821"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.947934"
                              y3="-4.388183"
                              z3="-0.532012"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844268"
                              y3="-0.788171"
                              z3="2.983338"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81443"
                              y3="-0.82948"
                              z3="4.130589"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.773604"
                              y3="-0.879235"
                              z3="5.589844"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.588118"
                              y3="-0.283521"
                              z3="6.001388"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.878652"
                              y3="-1.91026"
                              z3="5.92693"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.176821"
                              y3="-0.481098"
                              z3="5.944664"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589584"
                              y3="-0.801085"
                              z3="0.187994"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298933"
                              y3="-0.170961"
                              z3="0.349717"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247743"
                              y3="-0.950274"
                              z3="-0.42103"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971229"
                              y3="-1.444174"
                              z3="-0.308685"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908937"
                              y3="-0.537424"
                              z3="-0.187443"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135016"
                              y3="0.848208"
                              z3="-0.17584"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459889"
                              y3="1.322125"
                              z3="-0.296074"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497541"
                              y3="0.436651"
                              z3="-0.417013"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773407"
                              y3="-2.508886"
                              z3="-0.308493"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011435"
                              y3="1.707485"
                              z3="-0.038135"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638344"
                              y3="2.390967"
                              z3="-0.290647"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513904"
                              y3="0.797448"
                              z3="-0.509861"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249847"
                              y3="1.209788"
                              z3="0.085005"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422859"
                              y3="-0.190048"
                              z3="0.073012"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170973"
                              y3="2.779944"
                              z3="-0.029405"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113534"
                              y3="1.851934"
                              z3="0.196512"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388441"
                              y3="-0.994655"
                              z3="-0.077317"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552242"
                              y3="-2.010509"
                              z3="-0.019132"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078025"
                              y3="-1.639542"
                              z3="-0.515216"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584311"
                              y3="-3.784756"
                              z3="0.123645"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800516"
                              y3="-4.159668"
                              z3="0.981375"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.94813"
                              y3="-4.388025"
                              z3="-0.529408"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846151"
                              y3="-0.78703"
                              z3="2.982559"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.814287"
                              y3="-0.829937"
                              z3="4.1297"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.770971"
                              y3="-0.881779"
                              z3="5.588806"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.584023"
                              y3="-0.285611"
                              z3="6.002585"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.876715"
                              y3="-1.913128"
                              z3="5.924665"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.180562"
                              y3="-0.485295"
                              z3="5.942507"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590183"
                              y3="-0.800403"
                              z3="0.186422"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299644"
                              y3="-0.170161"
                              z3="0.347183"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247696"
                              y3="-0.950278"
                              z3="-0.420768"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971172"
                              y3="-1.44417"
                              z3="-0.308505"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908874"
                              y3="-0.537412"
                              z3="-0.187385"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134956"
                              y3="0.848221"
                              z3="-0.175815"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.45984"
                              y3="1.322129"
                              z3="-0.295957"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497499"
                              y3="0.436647"
                              z3="-0.416782"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773347"
                              y3="-2.508881"
                              z3="-0.308292"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011366"
                              y3="1.707508"
                              z3="-0.038238"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638299"
                              y3="2.39097"
                              z3="-0.290556"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51387"
                              y3="0.797437"
                              z3="-0.509568"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249929"
                              y3="1.20982"
                              z3="0.084813"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422941"
                              y3="-0.190015"
                              z3="0.072867"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170908"
                              y3="2.779966"
                              z3="-0.029536"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113626"
                              y3="1.851972"
                              z3="0.196229"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388514"
                              y3="-0.994633"
                              z3="-0.077352"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552322"
                              y3="-2.010484"
                              z3="-0.019123"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077983"
                              y3="-1.639551"
                              z3="-0.51487"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584389"
                              y3="-3.784726"
                              z3="0.123746"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800679"
                              y3="-4.159589"
                              z3="0.981476"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948136"
                              y3="-4.388035"
                              z3="-0.529309"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846142"
                              y3="-0.786967"
                              z3="2.98245"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81416"
                              y3="-0.829939"
                              z3="4.129586"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.770667"
                              y3="-0.881876"
                              z3="5.588682"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.583644"
                              y3="-0.285701"
                              z3="6.002601"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.876418"
                              y3="-1.913244"
                              z3="5.924484"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.180928"
                              y3="-0.485459"
                              z3="5.942294"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590274"
                              y3="-0.80036"
                              z3="0.186221"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299747"
                              y3="-0.170106"
                              z3="0.346883"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246863"
                              y3="-0.950275"
                              z3="-0.415608"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970144"
                              y3="-1.444022"
                              z3="-0.304964"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907694"
                              y3="-0.537118"
                              z3="-0.186313"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.133818"
                              y3="0.84851"
                              z3="-0.175526"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.458912"
                              y3="1.322264"
                              z3="-0.293953"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.496722"
                              y3="0.43664"
                              z3="-0.412389"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772268"
                              y3="-2.508719"
                              z3="-0.304174"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.010046"
                              y3="1.707961"
                              z3="-0.040458"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637405"
                              y3="2.391101"
                              z3="-0.289171"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513251"
                              y3="0.79731"
                              z3="-0.503884"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.251472"
                              y3="1.210432"
                              z3="0.081052"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424485"
                              y3="-0.189404"
                              z3="0.070105"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.169625"
                              y3="2.780414"
                              z3="-0.032427"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.115314"
                              y3="1.852718"
                              z3="0.190598"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389875"
                              y3="-0.994185"
                              z3="-0.077983"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553788"
                              y3="-2.009972"
                              z3="-0.018876"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077264"
                              y3="-1.639656"
                              z3="-0.507826"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.586019"
                              y3="-3.784067"
                              z3="0.12563"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.804039"
                              y3="-4.157919"
                              z3="0.983359"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.94862"
                              y3="-4.388038"
                              z3="-0.527451"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.846077"
                              y3="-0.785855"
                              z3="2.98047"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811599"
                              y3="-0.83025"
                              z3="4.127479"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.764808"
                              y3="-0.883935"
                              z3="5.586413"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.576272"
                              y3="-0.28747"
                              z3="6.002888"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.870767"
                              y3="-1.915591"
                              z3="5.92127"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.18798"
                              y3="-0.488827"
                              z3="5.938287"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591984"
                              y3="-0.79963"
                              z3="0.182515"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301722"
                              y3="-0.169173"
                              z3="0.341212"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246915"
                              y3="-0.950279"
                              z3="-0.415945"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970207"
                              y3="-1.444045"
                              z3="-0.305234"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90776"
                              y3="-0.537161"
                              z3="-0.186388"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.133878"
                              y3="0.848472"
                              z3="-0.175488"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.458959"
                              y3="1.322248"
                              z3="-0.293988"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.496764"
                              y3="0.436641"
                              z3="-0.412605"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772341"
                              y3="-2.508746"
                              z3="-0.30454"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.010118"
                              y3="1.707899"
                              z3="-0.040233"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637446"
                              y3="2.391086"
                              z3="-0.289117"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513285"
                              y3="0.797325"
                              z3="-0.504149"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.251379"
                              y3="1.210345"
                              z3="0.081342"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.424392"
                              y3="-0.189491"
                              z3="0.070278"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.169686"
                              y3="2.780356"
                              z3="-0.032098"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.115219"
                              y3="1.852607"
                              z3="0.191042"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389796"
                              y3="-0.99425"
                              z3="-0.077973"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553691"
                              y3="-2.010042"
                              z3="-0.018945"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077315"
                              y3="-1.63965"
                              z3="-0.50831"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585972"
                              y3="-3.784138"
                              z3="0.125386"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.803779"
                              y3="-4.158067"
                              z3="0.983137"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948785"
                              y3="-4.388021"
                              z3="-0.527658"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845895"
                              y3="-0.785952"
                              z3="2.980555"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811614"
                              y3="-0.830197"
                              z3="4.127575"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.765155"
                              y3="-0.883678"
                              z3="5.586525"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.576799"
                              y3="-0.287274"
                              z3="6.002725"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.871052"
                              y3="-1.915304"
                              z3="5.921492"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.187488"
                              y3="-0.488392"
                              z3="5.938583"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591879"
                              y3="-0.799741"
                              z3="0.182733"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301603"
                              y3="-0.169305"
                              z3="0.341573"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24754"
                              y3="-0.950732"
                              z3="-0.422688"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971057"
                              y3="-1.444789"
                              z3="-0.310771"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908808"
                              y3="-0.538205"
                              z3="-0.187835"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13491"
                              y3="0.847408"
                              z3="-0.174187"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459757"
                              y3="1.321495"
                              z3="-0.294087"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497359"
                              y3="0.436191"
                              z3="-0.416645"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773222"
                              y3="-2.509497"
                              z3="-0.312144"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011395"
                              y3="1.706496"
                              z3="-0.034841"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638224"
                              y3="2.390332"
                              z3="-0.287074"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513702"
                              y3="0.797114"
                              z3="-0.509193"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249859"
                              y3="1.208628"
                              z3="0.087884"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422872"
                              y3="-0.191168"
                              z3="0.073869"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170975"
                              y3="2.778931"
                              z3="-0.024504"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113476"
                              y3="1.850633"
                              z3="0.200629"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388535"
                              y3="-0.99559"
                              z3="-0.078036"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552283"
                              y3="-2.011519"
                              z3="-0.021168"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077791"
                              y3="-1.639864"
                              z3="-0.518079"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584148"
                              y3="-3.785958"
                              z3="0.119159"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798117"
                              y3="-4.162412"
                              z3="0.976781"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.949246"
                              y3="-4.38829"
                              z3="-0.53404"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.841745"
                              y3="-0.788568"
                              z3="2.982418"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.81224"
                              y3="-0.828723"
                              z3="4.129721"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.77195"
                              y3="-0.877281"
                              z3="5.589018"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.586975"
                              y3="-0.281701"
                              z3="5.999777"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.87652"
                              y3="-1.908091"
                              z3="5.926891"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.178106"
                              y3="-0.478297"
                              z3="5.943874"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590154"
                              y3="-0.801677"
                              z3="0.186942"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299574"
                              y3="-0.171619"
                              z3="0.348604"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247464"
                              y3="-0.950583"
                              z3="-0.421286"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.97093"
                              y3="-1.444562"
                              z3="-0.309518"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908648"
                              y3="-0.537903"
                              z3="-0.187518"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134755"
                              y3="0.847716"
                              z3="-0.174607"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459648"
                              y3="1.321721"
                              z3="-0.294269"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497292"
                              y3="0.436337"
                              z3="-0.41594"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773085"
                              y3="-2.50927"
                              z3="-0.310376"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011186"
                              y3="1.706891"
                              z3="-0.036254"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638124"
                              y3="2.390553"
                              z3="-0.287841"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513671"
                              y3="0.797197"
                              z3="-0.508364"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.250116"
                              y3="1.209101"
                              z3="0.086257"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423137"
                              y3="-0.190713"
                              z3="0.07308"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170749"
                              y3="2.779338"
                              z3="-0.026484"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11381"
                              y3="1.851151"
                              z3="0.198305"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388745"
                              y3="-0.995212"
                              z3="-0.077926"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552529"
                              y3="-2.011107"
                              z3="-0.020415"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077742"
                              y3="-1.639781"
                              z3="-0.516065"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584423"
                              y3="-3.785446"
                              z3="0.121095"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799383"
                              y3="-4.161087"
                              z3="0.978821"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.949028"
                              y3="-4.388255"
                              z3="-0.531944"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.843414"
                              y3="-0.787664"
                              z3="2.981986"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812575"
                              y3="-0.82909"
                              z3="4.129209"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.770574"
                              y3="-0.87913"
                              z3="5.58841"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.584591"
                              y3="-0.283258"
                              z3="6.000722"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.875655"
                              y3="-1.910184"
                              z3="5.925389"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.18025"
                              y3="-0.481323"
                              z3="5.942538"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590468"
                              y3="-0.801166"
                              z3="0.186086"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299945"
                              y3="-0.171028"
                              z3="0.347186"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247457"
                              y3="-0.950655"
                              z3="-0.421739"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970933"
                              y3="-1.444654"
                              z3="-0.309946"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908671"
                              y3="-0.53802"
                              z3="-0.187602"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134788"
                              y3="0.847596"
                              z3="-0.174386"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459671"
                              y3="1.321621"
                              z3="-0.294078"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497294"
                              y3="0.436261"
                              z3="-0.41608"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773081"
                              y3="-2.50936"
                              z3="-0.311044"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011238"
                              y3="1.706747"
                              z3="-0.03572"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638154"
                              y3="2.390451"
                              z3="-0.28741"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513666"
                              y3="0.797138"
                              z3="-0.50853"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.250057"
                              y3="1.208939"
                              z3="0.086802"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423084"
                              y3="-0.19087"
                              z3="0.073326"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170814"
                              y3="2.779189"
                              z3="-0.025722"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113734"
                              y3="1.850969"
                              z3="0.199084"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388713"
                              y3="-0.995346"
                              z3="-0.077978"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552492"
                              y3="-2.011252"
                              z3="-0.020685"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077717"
                              y3="-1.639834"
                              z3="-0.516786"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584286"
                              y3="-3.785642"
                              z3="0.120438"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798929"
                              y3="-4.16154"
                              z3="0.978129"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.949007"
                              y3="-4.388324"
                              z3="-0.532653"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842811"
                              y3="-0.787915"
                              z3="2.982046"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.812417"
                              y3="-0.82892"
                              z3="4.129296"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.770963"
                              y3="-0.878445"
                              z3="5.588532"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.585311"
                              y3="-0.282673"
                              z3="6.000331"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.875866"
                              y3="-1.909415"
                              z3="5.925822"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.179609"
                              y3="-0.480238"
                              z3="5.942886"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590407"
                              y3="-0.801338"
                              z3="0.186331"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299865"
                              y3="-0.171226"
                              z3="0.34761"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247626"
                              y3="-0.950509"
                              z3="-0.421811"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971118"
                              y3="-1.444493"
                              z3="-0.309753"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908849"
                              y3="-0.537837"
                              z3="-0.187623"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134944"
                              y3="0.847786"
                              z3="-0.174879"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459809"
                              y3="1.321794"
                              z3="-0.294827"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49744"
                              y3="0.436411"
                              z3="-0.416623"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773285"
                              y3="-2.509202"
                              z3="-0.310488"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011386"
                              y3="1.706965"
                              z3="-0.036401"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638276"
                              y3="2.390629"
                              z3="-0.288519"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513797"
                              y3="0.797276"
                              z3="-0.509273"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.249892"
                              y3="1.209178"
                              z3="0.086365"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422906"
                              y3="-0.19064"
                              z3="0.073323"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170945"
                              y3="2.779413"
                              z3="-0.026755"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113571"
                              y3="1.851231"
                              z3="0.198495"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388521"
                              y3="-0.995148"
                              z3="-0.077749"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552291"
                              y3="-2.011038"
                              z3="-0.020113"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077888"
                              y3="-1.639705"
                              z3="-0.516704"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584175"
                              y3="-3.785354"
                              z3="0.12164"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799268"
                              y3="-4.160813"
                              z3="0.979412"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948793"
                              y3="-4.388231"
                              z3="-0.531329"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844338"
                              y3="-0.787374"
                              z3="2.982236"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.813385"
                              y3="-0.829131"
                              z3="4.129444"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771256"
                              y3="-0.879564"
                              z3="5.588629"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.585117"
                              y3="-0.283642"
                              z3="6.001172"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.876502"
                              y3="-1.910685"
                              z3="5.925351"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.179676"
                              y3="-0.482031"
                              z3="5.94277"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590216"
                              y3="-0.801086"
                              z3="0.186492"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299654"
                              y3="-0.170957"
                              z3="0.347795"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247589"
                              y3="-0.950515"
                              z3="-0.421639"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971074"
                              y3="-1.444492"
                              z3="-0.309645"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908802"
                              y3="-0.537831"
                              z3="-0.187588"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134902"
                              y3="0.847792"
                              z3="-0.174849"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459776"
                              y3="1.321793"
                              z3="-0.294726"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49741"
                              y3="0.436404"
                              z3="-0.416453"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773236"
                              y3="-2.5092"
                              z3="-0.310378"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011338"
                              y3="1.706978"
                              z3="-0.036456"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638247"
                              y3="2.390627"
                              z3="-0.288421"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513774"
                              y3="0.797263"
                              z3="-0.50905"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24995"
                              y3="1.209197"
                              z3="0.086241"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422964"
                              y3="-0.190621"
                              z3="0.073227"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170902"
                              y3="2.779424"
                              z3="-0.026823"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113634"
                              y3="1.851255"
                              z3="0.198308"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388576"
                              y3="-0.995135"
                              z3="-0.077778"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55235"
                              y3="-2.011023"
                              z3="-0.020102"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077854"
                              y3="-1.639715"
                              z3="-0.51648"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.58421"
                              y3="-3.785338"
                              z3="0.121725"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799358"
                              y3="-4.160739"
                              z3="0.979507"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948803"
                              y3="-4.388246"
                              z3="-0.531229"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.844346"
                              y3="-0.787294"
                              z3="2.98213"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.813299"
                              y3="-0.829114"
                              z3="4.129332"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771044"
                              y3="-0.879627"
                              z3="5.588512"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.584857"
                              y3="-0.283711"
                              z3="6.001157"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.876285"
                              y3="-1.910764"
                              z3="5.925187"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.179928"
                              y3="-0.482134"
                              z3="5.942593"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59028"
                              y3="-0.801062"
                              z3="0.186366"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299725"
                              y3="-0.170926"
                              z3="0.347612"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245717"
                              y3="-0.951251"
                              z3="-0.416039"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968863"
                              y3="-1.445157"
                              z3="-0.307547"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.906513"
                              y3="-0.538497"
                              z3="-0.186446"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.13286"
                              y3="0.847057"
                              z3="-0.17114"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.458086"
                              y3="1.320998"
                              z3="-0.287269"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495819"
                              y3="0.435582"
                              z3="-0.40809"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.770821"
                              y3="-2.509796"
                              z3="-0.310444"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.009099"
                              y3="1.706272"
                              z3="-0.034482"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.63674"
                              y3="2.389768"
                              z3="-0.278966"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.512462"
                              y3="0.796367"
                              z3="-0.497954"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.252557"
                              y3="1.208545"
                              z3="0.084441"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.42563"
                              y3="-0.191233"
                              z3="0.070037"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.168872"
                              y3="2.778655"
                              z3="-0.023166"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.116447"
                              y3="1.850583"
                              z3="0.195274"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.391148"
                              y3="-0.995736"
                              z3="-0.080094"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555003"
                              y3="-2.011583"
                              z3="-0.021839"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076034"
                              y3="-1.640451"
                              z3="-0.510309"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.585545"
                              y3="-3.786015"
                              z3="0.120288"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799709"
                              y3="-4.160448"
                              z3="0.978735"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951724"
                              y3="-4.38913"
                              z3="-0.531598"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.83861"
                              y3="-0.786842"
                              z3="2.976341"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.806521"
                              y3="-0.827637"
                              z3="4.12355"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.762707"
                              y3="-0.876724"
                              z3="5.582726"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.576382"
                              y3="-0.280748"
                              z3="5.99559"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.867201"
                              y3="-1.907582"
                              z3="5.920567"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.188477"
                              y3="-0.478465"
                              z3="5.935441"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593147"
                              y3="-0.801738"
                              z3="0.181432"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.30288"
                              y3="-0.171551"
                              z3="0.341236"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247662"
                              y3="-0.950479"
                              z3="-0.421856"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971167"
                              y3="-1.444524"
                              z3="-0.309878"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908878"
                              y3="-0.537924"
                              z3="-0.187575"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134931"
                              y3="0.847709"
                              z3="-0.174591"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459779"
                              y3="1.321777"
                              z3="-0.294437"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497436"
                              y3="0.436445"
                              z3="-0.416399"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773364"
                              y3="-2.50924"
                              z3="-0.310824"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011327"
                              y3="1.706842"
                              z3="-0.036102"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638215"
                              y3="2.390619"
                              z3="-0.287941"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51378"
                              y3="0.797361"
                              z3="-0.508995"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24994"
                              y3="1.20901"
                              z3="0.086467"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422892"
                              y3="-0.190817"
                              z3="0.073378"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170855"
                              y3="2.779296"
                              z3="-0.026317"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.113655"
                              y3="1.851016"
                              z3="0.198602"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388489"
                              y3="-0.995289"
                              z3="-0.077763"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.552207"
                              y3="-2.011167"
                              z3="-0.019887"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077939"
                              y3="-1.63963"
                              z3="-0.516909"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583963"
                              y3="-3.785459"
                              z3="0.122072"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799049"
                              y3="-4.160591"
                              z3="0.979984"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.949104"
                              y3="-4.388263"
                              z3="-0.530666"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.845226"
                              y3="-0.78585"
                              z3="2.981568"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.813832"
                              y3="-0.828305"
                              z3="4.128739"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.771092"
                              y3="-0.879607"
                              z3="5.58788"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.584118"
                              y3="-0.28305"
                              z3="6.001136"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.877289"
                              y3="-1.9108"
                              z3="5.92407"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.180426"
                              y3="-0.483294"
                              z3="5.941807"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.590166"
                              y3="-0.801314"
                              z3="0.186578"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.299587"
                              y3="-0.171229"
                              z3="0.348134"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24813"
                              y3="-0.950292"
                              z3="-0.423427"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.971712"
                              y3="-1.444342"
                              z3="-0.310555"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909465"
                              y3="-0.537738"
                              z3="-0.187925"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135476"
                              y3="0.847899"
                              z3="-0.175486"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.460243"
                              y3="1.321971"
                              z3="-0.296214"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.497862"
                              y3="0.436635"
                              z3="-0.418517"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773949"
                              y3="-2.509063"
                              z3="-0.311062"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.011912"
                              y3="1.707032"
                              z3="-0.036619"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638651"
                              y3="2.390813"
                              z3="-0.290112"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.514146"
                              y3="0.797553"
                              z3="-0.511783"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.24927"
                              y3="1.209191"
                              z3="0.086786"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422209"
                              y3="-0.190642"
                              z3="0.074144"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.171409"
                              y3="2.779488"
                              z3="-0.027248"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112953"
                              y3="1.851193"
                              z3="0.199194"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.387826"
                              y3="-0.995115"
                              z3="-0.077226"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.551519"
                              y3="-2.0110"
                              z3="-0.01929"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078378"
                              y3="-1.639446"
                              z3="-0.518758"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583334"
                              y3="-3.785315"
                              z3="0.12287"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798662"
                              y3="-4.160418"
                              z3="0.98073"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948283"
                              y3="-4.388143"
                              z3="-0.52996"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.847367"
                              y3="-0.78515"
                              z3="2.98291"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.815964"
                              y3="-0.828329"
                              z3="4.130053"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.773223"
                              y3="-0.880571"
                              z3="5.589155"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.585969"
                              y3="-0.283868"
                              z3="6.002781"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.879941"
                              y3="-1.911933"
                              z3="5.924698"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.178501"
                              y3="-0.484948"
                              z3="5.943332"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589417"
                              y3="-0.801131"
                              z3="0.187854"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.298745"
                              y3="-0.171087"
                              z3="0.349949"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248364"
                              y3="-0.950182"
                              z3="-0.424089"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.97198"
                              y3="-1.444228"
                              z3="-0.310808"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.90975"
                              y3="-0.537616"
                              z3="-0.188094"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.135743"
                              y3="0.848027"
                              z3="-0.176005"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.460473"
                              y3="1.322091"
                              z3="-0.297143"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498077"
                              y3="0.436746"
                              z3="-0.419509"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.774236"
                              y3="-2.508951"
                              z3="-0.311059"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.012191"
                              y3="1.707173"
                              z3="-0.037061"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.638869"
                              y3="2.390934"
                              z3="-0.291289"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.514335"
                              y3="0.797659"
                              z3="-0.513075"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248953"
                              y3="1.209339"
                              z3="0.086748"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421878"
                              y3="-0.190502"
                              z3="0.074435"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.171675"
                              y3="2.779631"
                              z3="-0.027968"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11262"
                              y3="1.851353"
                              z3="0.199205"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.387507"
                              y3="-0.994992"
                              z3="-0.076959"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.551187"
                              y3="-2.010872"
                              z3="-0.018888"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078597"
                              y3="-1.639343"
                              z3="-0.519488"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.583026"
                              y3="-3.785205"
                              z3="0.123526"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.798653"
                              y3="-4.160188"
                              z3="0.981362"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.947795"
                              y3="-4.388097"
                              z3="-0.529348"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.848772"
                              y3="-0.784552"
                              z3="2.983569"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.817167"
                              y3="-0.828303"
                              z3="4.130684"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.774164"
                              y3="-0.881289"
                              z3="5.58975"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.586661"
                              y3="-0.284557"
                              z3="6.003831"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.881118"
                              y3="-1.912789"
                              z3="5.924797"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.177744"
                              y3="-0.486117"
                              z3="5.943941"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.589052"
                              y3="-0.800985"
                              z3="0.188436"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.29833"
                              y3="-0.170944"
                              z3="0.350777"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249318"
                              y3="-0.949635"
                              z3="-0.42601"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.97306"
                              y3="-1.443666"
                              z3="-0.311149"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910856"
                              y3="-0.537022"
                              z3="-0.18854"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136731"
                              y3="0.848648"
                              z3="-0.178129"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.461318"
                              y3="1.322692"
                              z3="-0.300826"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498909"
                              y3="0.437305"
                              z3="-0.423095"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.775411"
                              y3="-2.508404"
                              z3="-0.310117"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.013178"
                              y3="1.707846"
                              z3="-0.039232"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.639629"
                              y3="2.39155"
                              z3="-0.296242"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.51506"
                              y3="0.798208"
                              z3="-0.517869"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.247817"
                              y3="1.210038"
                              z3="0.086041"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420667"
                              y3="-0.189838"
                              z3="0.075271"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.172563"
                              y3="2.780326"
                              z3="-0.031402"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111464"
                              y3="1.852089"
                              z3="0.198442"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.386285"
                              y3="-0.9944"
                              z3="-0.075838"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.549896"
                              y3="-2.010246"
                              z3="-0.016906"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.079527"
                              y3="-1.638824"
                              z3="-0.52138"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.582075"
                              y3="-3.784557"
                              z3="0.126941"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.799038"
                              y3="-4.158666"
                              z3="0.984822"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.946412"
                              y3="-4.387785"
                              z3="-0.525871"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.855231"
                              y3="-0.781765"
                              z3="2.985713"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.822092"
                              y3="-0.828376"
                              z3="4.13267"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.777192"
                              y3="-0.884885"
                              z3="5.591541"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.588068"
                              y3="-0.287675"
                              z3="6.008114"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.885527"
                              y3="-1.916968"
                              z3="5.924343"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.175896"
                              y3="-0.492214"
                              z3="5.945352"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.587713"
                              y3="-0.800286"
                              z3="0.190273"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.296828"
                              y3="-0.170246"
                              z3="0.353358"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249011"
                              y3="-0.949796"
                              z3="-0.425168"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.972713"
                              y3="-1.443835"
                              z3="-0.31083"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910489"
                              y3="-0.537193"
                              z3="-0.188332"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.136387"
                              y3="0.848474"
                              z3="-0.177513"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.46102"
                              y3="1.322526"
                              z3="-0.299704"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.498627"
                              y3="0.437148"
                              z3="-0.42186"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.775043"
                              y3="-2.508574"
                              z3="-0.310095"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.012828"
                              y3="1.707662"
                              z3="-0.038724"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.639348"
                              y3="2.391386"
                              z3="-0.294819"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.514811"
                              y3="0.798057"
                              z3="-0.516233"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.248217"
                              y3="1.20985"
                              z3="0.086083"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421086"
                              y3="-0.190025"
                              z3="0.074919"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.172242"
                              y3="2.780138"
                              z3="-0.030593"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111877"
                              y3="1.851896"
                              z3="0.198406"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.3867"
                              y3="-0.994571"
                              z3="-0.076155"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55034"
                              y3="-2.01042"
                              z3="-0.017459"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.079239"
                              y3="-1.63898"
                              z3="-0.52042"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.582457"
                              y3="-3.784707"
                              z3="0.125997"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.79919"
                              y3="-4.159093"
                              z3="0.983814"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.946751"
                              y3="-4.387848"
                              z3="-0.526912"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.853459"
                              y3="-0.782274"
                              z3="2.98502"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.820584"
                              y3="-0.828235"
                              z3="4.132012"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.776011"
                              y3="-0.883952"
                              z3="5.590931"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.587239"
                              y3="-0.286882"
                              z3="6.007001"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.883982"
                              y3="-1.915909"
                              z3="5.924231"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.176819"
                              y3="-0.490695"
                              z3="5.94477"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.588181"
                              y3="-0.800479"
                              z3="0.189568"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.29735"
                              y3="-0.170424"
                              z3="0.352343"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247095"
                              y3="-0.950781"
                              z3="-0.419796"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970514"
                              y3="-1.444837"
                              z3="-0.308832"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908152"
                              y3="-0.538253"
                              z3="-0.187057"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134213"
                              y3="0.847365"
                              z3="-0.173552"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.45915"
                              y3="1.321448"
                              z3="-0.292327"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.496884"
                              y3="0.436134"
                              z3="-0.413799"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772704"
                              y3="-2.50955"
                              z3="-0.310173"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.010532"
                              y3="1.70648"
                              z3="-0.03567"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637593"
                              y3="2.390282"
                              z3="-0.285411"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513299"
                              y3="0.797059"
                              z3="-0.505571"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.250829"
                              y3="1.208631"
                              z3="0.085932"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423783"
                              y3="-0.191184"
                              z3="0.072458"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.170063"
                              y3="2.778924"
                              z3="-0.025547"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.114626"
                              y3="1.850606"
                              z3="0.197646"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389295"
                              y3="-0.995629"
                              z3="-0.078295"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.55306"
                              y3="-2.011538"
                              z3="-0.021035"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.077436"
                              y3="-1.639919"
                              z3="-0.514448"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584852"
                              y3="-3.78592"
                              z3="0.119971"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800253"
                              y3="-4.161935"
                              z3="0.977409"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.949087"
                              y3="-4.388424"
                              z3="-0.533549"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842821"
                              y3="-0.784812"
                              z3="2.980901"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811276"
                              y3="-0.827033"
                              z3="4.128076"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.768305"
                              y3="-0.878102"
                              z3="5.587217"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.581525"
                              y3="-0.281808"
                              z3="6.000497"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.874059"
                              y3="-1.909307"
                              z3="5.923549"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.183118"
                              y3="-0.481379"
                              z3="5.940966"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591131"
                              y3="-0.801677"
                              z3="0.184919"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.3007"
                              y3="-0.171597"
                              z3="0.345798"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247029"
                              y3="-0.950824"
                              z3="-0.419759"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.970435"
                              y3="-1.444865"
                              z3="-0.308913"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.908084"
                              y3="-0.538272"
                              z3="-0.187093"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.134169"
                              y3="0.847344"
                              z3="-0.17347"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.459126"
                              y3="1.32141"
                              z3="-0.292143"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.496848"
                              y3="0.436087"
                              z3="-0.413619"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.772603"
                              y3="-2.509572"
                              z3="-0.31037"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.010493"
                              y3="1.706466"
                              z3="-0.035588"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.637592"
                              y3="2.390235"
                              z3="-0.285127"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.513279"
                              y3="0.796995"
                              z3="-0.50529"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.250876"
                              y3="1.208623"
                              z3="0.085948"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.423829"
                              y3="-0.191189"
                              z3="0.072419"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.17006"
                              y3="2.778901"
                              z3="-0.025424"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.114661"
                              y3="1.850612"
                              z3="0.197666"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.389364"
                              y3="-0.995636"
                              z3="-0.078386"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553138"
                              y3="-2.011538"
                              z3="-0.021114"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.07736"
                              y3="-1.63997"
                              z3="-0.514424"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584772"
                              y3="-3.786012"
                              z3="0.11992"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800221"
                              y3="-4.161993"
                              z3="0.97736"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948905"
                              y3="-4.388588"
                              z3="-0.533598"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.842767"
                              y3="-0.784619"
                              z3="2.980796"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811215"
                              y3="-0.826845"
                              z3="4.127969"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.768188"
                              y3="-0.877983"
                              z3="5.587103"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.581433"
                              y3="-0.281763"
                              z3="6.000448"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.873878"
                              y3="-1.909214"
                              z3="5.923382"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.183229"
                              y3="-0.481224"
                              z3="5.940841"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.591178"
                              y3="-0.801709"
                              z3="0.184916"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.300731"
                              y3="-0.171614"
                              z3="0.345825"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.245052"
                              y3="-0.951961"
                              z3="-0.416777"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.968078"
                              y3="-1.445767"
                              z3="-0.3096"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.905845"
                              y3="-0.539063"
                              z3="-0.187335"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.132427"
                              y3="0.846446"
                              z3="-0.17026"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.457839"
                              y3="1.320278"
                              z3="-0.285229"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.495437"
                              y3="0.434837"
                              z3="-0.406614"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76984"
                              y3="-2.51035"
                              z3="-0.314115"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.008787"
                              y3="1.705656"
                              z3="-0.032949"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.636723"
                              y3="2.38896"
                              z3="-0.275291"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.512241"
                              y3="0.795502"
                              z3="-0.495213"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.252907"
                              y3="1.207944"
                              z3="0.085573"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.426021"
                              y3="-0.191772"
                              z3="0.070212"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.168842"
                              y3="2.777961"
                              z3="-0.020756"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.11665"
                              y3="1.850037"
                              z3="0.197103"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.39179"
                              y3="-0.996235"
                              z3="-0.081256"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.555691"
                              y3="-2.012067"
                              z3="-0.024053"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075281"
                              y3="-1.6412"
                              z3="-0.511602"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.584668"
                              y3="-3.787807"
                              z3="0.116644"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.801017"
                              y3="-4.163393"
                              z3="0.974039"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.94661"
                              y3="-4.391613"
                              z3="-0.537033"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.836547"
                              y3="-0.783874"
                              z3="2.977238"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.805416"
                              y3="-0.824169"
                              z3="4.124477"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.762443"
                              y3="-0.873337"
                              z3="5.583616"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.577011"
                              y3="-0.27826"
                              z3="5.996146"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.866105"
                              y3="-1.904374"
                              z3="5.921246"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.188171"
                              y3="-0.47412"
                              z3="5.936921"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.593456"
                              y3="-0.802592"
                              z3="0.182323"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.303078"
                              y3="-0.172426"
                              z3="0.342825"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.244291"
                              y3="-0.952288"
                              z3="-0.412039"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.967282"
                              y3="-1.446331"
                              z3="-0.306344"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.904742"
                              y3="-0.539825"
                              z3="-0.18548"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.131084"
                              y3="0.845718"
                              z3="-0.167863"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.456508"
                              y3="1.319803"
                              z3="-0.281432"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.494395"
                              y3="0.434571"
                              z3="-0.401783"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.769217"
                              y3="-2.510983"
                              z3="-0.311057"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.007188"
                              y3="1.70473"
                              z3="-0.031435"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.635163"
                              y3="2.388569"
                              z3="-0.271344"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.511185"
                              y3="0.795471"
                              z3="-0.489441"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.254631"
                              y3="1.206836"
                              z3="0.085457"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.427606"
                              y3="-0.192899"
                              z3="0.0688"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.167042"
                              y3="2.777087"
                              z3="-0.018546"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.118571"
                              y3="1.848778"
                              z3="0.196226"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.393053"
                              y3="-0.99719"
                              z3="-0.081631"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556984"
                              y3="-2.013124"
                              z3="-0.026232"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074758"
                              y3="-1.64137"
                              z3="-0.505794"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.587911"
                              y3="-3.788361"
                              z3="0.111079"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.802263"
                              y3="-4.166709"
                              z3="0.967739"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951599"
                              y3="-4.389851"
                              z3="-0.543686"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.829751"
                              y3="-0.785853"
                              z3="2.975326"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.799088"
                              y3="-0.823641"
                              z3="4.122672"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756897"
                              y3="-0.869586"
                              z3="5.582004"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.5728"
                              y3="-0.27528"
                              z3="5.99284"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.858688"
                              y3="-1.900106"
                              z3="5.921635"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.192699"
                              y3="-0.467867"
                              z3="5.935047"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59525"
                              y3="-0.803632"
                              z3="0.178638"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.305314"
                              y3="-0.173425"
                              z3="0.33692"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.243364"
                              y3="-0.952843"
                              z3="-0.409262"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.966238"
                              y3="-1.446905"
                              z3="-0.305055"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.903613"
                              y3="-0.540445"
                              z3="-0.184606"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.129991"
                              y3="0.845068"
                              z3="-0.165802"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.455535"
                              y3="1.319186"
                              z3="-0.27778"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.493505"
                              y3="0.433998"
                              z3="-0.397833"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.768142"
                              y3="-2.51154"
                              z3="-0.310665"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.006036"
                              y3="1.704036"
                              z3="-0.029872"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.63421"
                              y3="2.387941"
                              z3="-0.266794"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.510383"
                              y3="0.794924"
                              z3="-0.484343"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.255911"
                              y3="1.206118"
                              z3="0.085435"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.428941"
                              y3="-0.193573"
                              z3="0.067679"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.165849"
                              y3="2.776392"
                              z3="-0.015964"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.119962"
                              y3="1.847979"
                              z3="0.195902"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.394293"
                              y3="-0.997819"
                              z3="-0.082446"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558281"
                              y3="-2.013813"
                              z3="-0.028261"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073905"
                              y3="-1.641891"
                              z3="-0.50274"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589257"
                              y3="-3.789244"
                              z3="0.106832"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.802519"
                              y3="-4.16928"
                              z3="0.963018"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.95304"
                              y3="-4.389868"
                              z3="-0.548664"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.824758"
                              y3="-0.786593"
                              z3="2.973928"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.794499"
                              y3="-0.822655"
                              z3="4.121345"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.752959"
                              y3="-0.866217"
                              z3="5.580763"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.570033"
                              y3="-0.272545"
                              z3="5.990209"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.853239"
                              y3="-1.896353"
                              z3="5.922031"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.195805"
                              y3="-0.462382"
                              z3="5.933626"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.596712"
                              y3="-0.804308"
                              z3="0.176187"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.307022"
                              y3="-0.174125"
                              z3="0.333407"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.242862"
                              y3="-0.953197"
                              z3="-0.408154"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.965672"
                              y3="-1.447274"
                              z3="-0.304778"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.903029"
                              y3="-0.540851"
                              z3="-0.18426"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.129438"
                              y3="0.844645"
                              z3="-0.164573"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.455046"
                              y3="1.31878"
                              z3="-0.275677"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.493041"
                              y3="0.433623"
                              z3="-0.395797"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.767541"
                              y3="-2.511895"
                              z3="-0.311114"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.005458"
                              y3="1.703576"
                              z3="-0.028709"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.633752"
                              y3="2.38752"
                              z3="-0.26402"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.509967"
                              y3="0.794565"
                              z3="-0.481684"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.256545"
                              y3="1.205633"
                              z3="0.085741"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.429603"
                              y3="-0.194044"
                              z3="0.067206"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.165281"
                              y3="2.775916"
                              z3="-0.014141"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.120629"
                              y3="1.847448"
                              z3="0.196203"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.394931"
                              y3="-0.998246"
                              z3="-0.082976"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.558944"
                              y3="-2.014279"
                              z3="-0.029554"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.073419"
                              y3="-1.642219"
                              z3="-0.501707"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589853"
                              y3="-3.789957"
                              z3="0.104076"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.802432"
                              y3="-4.171149"
                              z3="0.959921"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.953538"
                              y3="-4.390076"
                              z3="-0.551943"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.82191"
                              y3="-0.786764"
                              z3="2.973415"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.792097"
                              y3="-0.821801"
                              z3="4.120875"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.751142"
                              y3="-0.863945"
                              z3="5.580346"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.569029"
                              y3="-0.270749"
                              z3="5.988861"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.850451"
                              y3="-1.893854"
                              z3="5.922583"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.197029"
                              y3="-0.458731"
                              z3="5.93323"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.597436"
                              y3="-0.804801"
                              z3="0.175042"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.307842"
                              y3="-0.174629"
                              z3="0.331866"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.240915"
                              y3="-0.954693"
                              z3="-0.404563"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.963485"
                              y3="-1.448833"
                              z3="-0.304485"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.900798"
                              y3="-0.542571"
                              z3="-0.183242"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.127388"
                              y3="0.84284"
                              z3="-0.159662"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.453246"
                              y3="1.317053"
                              z3="-0.267369"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.491295"
                              y3="0.43204"
                              z3="-0.388131"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.765191"
                              y3="-2.513388"
                              z3="-0.314004"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.003344"
                              y3="1.701608"
                              z3="-0.023606"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.632092"
                              y3="2.385729"
                              z3="-0.252683"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.508413"
                              y3="0.793038"
                              z3="-0.471479"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.258889"
                              y3="1.203553"
                              z3="0.087576"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.432062"
                              y3="-0.196045"
                              z3="0.065672"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.16328"
                              y3="2.773881"
                              z3="-0.006143"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.123074"
                              y3="1.845189"
                              z3="0.198395"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.397365"
                              y3="-1.000053"
                              z3="-0.085232"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.561481"
                              y3="-2.016212"
                              z3="-0.034838"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.071506"
                              y3="-1.643598"
                              z3="-0.498679"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.591697"
                              y3="-3.792953"
                              z3="0.092877"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.801513"
                              y3="-4.178665"
                              z3="0.94738"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.955046"
                              y3="-4.391084"
                              z3="-0.565152"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.810994"
                              y3="-0.787185"
                              z3="2.971478"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.783192"
                              y3="-0.817915"
                              z3="4.119108"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.744685"
                              y3="-0.85439"
                              z3="5.578771"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.566021"
                              y3="-0.263422"
                              z3="5.983591"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.839845"
                              y3="-1.88345"
                              z3="5.924751"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.200973"
                              y3="-0.443452"
                              z3="5.931815"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.600097"
                              y3="-0.806935"
                              z3="0.171178"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.310813"
                              y3="-0.176844"
                              z3="0.326953"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.239688"
                              y3="-0.955718"
                              z3="-0.402365"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.962128"
                              y3="-1.449962"
                              z3="-0.304527"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.899379"
                              y3="-0.543869"
                              z3="-0.182584"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.126034"
                              y3="0.84148"
                              z3="-0.156158"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.45203"
                              y3="1.315814"
                              z3="-0.261623"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.490142"
                              y3="0.430968"
                              z3="-0.38301"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.763767"
                              y3="-2.514481"
                              z3="-0.316333"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.001922"
                              y3="1.700075"
                              z3="-0.019737"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.630923"
                              y3="2.38445"
                              z3="-0.244757"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.507366"
                              y3="0.792059"
                              z3="-0.464651"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.260445"
                              y3="1.201896"
                              z3="0.089296"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.433623"
                              y3="-0.197646"
                              z3="0.064888"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.16192"
                              y3="2.772302"
                              z3="-0.000188"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.124696"
                              y3="1.843376"
                              z3="0.200475"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.398902"
                              y3="-1.001456"
                              z3="-0.086739"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.563057"
                              y3="-2.017695"
                              z3="-0.038517"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.070328"
                              y3="-1.644497"
                              z3="-0.496983"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.592949"
                              y3="-3.795076"
                              z3="0.084827"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.801051"
                              y3="-4.18398"
                              z3="0.938297"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.956163"
                              y3="-4.391606"
                              z3="-0.574725"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.803781"
                              y3="-0.787033"
                              z3="2.970099"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.777342"
                              y3="-0.814764"
                              z3="4.117836"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.740491"
                              y3="-0.847428"
                              z3="5.577637"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.564111"
                              y3="-0.257962"
                              z3="5.979989"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.832903"
                              y3="-1.875899"
                              z3="5.926095"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.203477"
                              y3="-0.432706"
                              z3="5.930767"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.601768"
                              y3="-0.808696"
                              z3="0.168823"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.312672"
                              y3="-0.178702"
                              z3="0.324145"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.237859"
                              y3="-0.957297"
                              z3="-0.399172"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.960118"
                              y3="-1.451716"
                              z3="-0.304681"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.897269"
                              y3="-0.545912"
                              z3="-0.181542"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.123997"
                              y3="0.83933"
                              z3="-0.15069"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.450188"
                              y3="1.313869"
                              z3="-0.252781"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.488406"
                              y3="0.429304"
                              z3="-0.375275"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.76168"
                              y3="-2.51617"
                              z3="-0.320027"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.000224"
                              y3="1.697627"
                              z3="-0.013622"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.629133"
                              y3="2.382434"
                              z3="-0.232503"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.505781"
                              y3="0.790546"
                              z3="-0.454351"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.262777"
                              y3="1.199232"
                              z3="0.092122"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.435935"
                              y3="-0.20021"
                              z3="0.063851"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.159835"
                              y3="2.769778"
                              z3="0.009176"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.127153"
                              y3="1.840443"
                              z3="0.203922"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.401164"
                              y3="-1.003685"
                              z3="-0.088946"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.565359"
                              y3="-2.020045"
                              z3="-0.044089"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.068582"
                              y3="-1.64586"
                              z3="-0.49466"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.594744"
                              y3="-3.798396"
                              z3="0.072337"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800447"
                              y3="-4.192213"
                              z3="0.924125"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.957761"
                              y3="-4.392323"
                              z3="-0.589668"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.793281"
                              y3="-0.786213"
                              z3="2.967972"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.76873"
                              y3="-0.809506"
                              z3="4.115847"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.734171"
                              y3="-0.836594"
                              z3="5.575813"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.561144"
                              y3="-0.24942"
                              z3="5.974633"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.82246"
                              y3="-1.864192"
                              z3="5.927914"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.207307"
                              y3="-0.416265"
                              z3="5.928968"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.604231"
                              y3="-0.811541"
                              z3="0.16536"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.315421"
                              y3="-0.181758"
                              z3="0.320244"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.236244"
                              y3="-0.958734"
                              z3="-0.396247"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.958356"
                              y3="-1.453333"
                              z3="-0.30478"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.895397"
                              y3="-0.547815"
                              z3="-0.18053"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.122151"
                              y3="0.837321"
                              z3="-0.145684"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.448501"
                              y3="1.312063"
                              z3="-0.244732"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.486834"
                              y3="0.427782"
                              z3="-0.36823"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.759877"
                              y3="-2.517725"
                              z3="-0.32334"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.00219"
                              y3="1.695324"
                              z3="-0.008033"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.627468"
                              y3="2.38056"
                              z3="-0.221366"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.504332"
                              y3="0.78918"
                              z3="-0.444982"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.264893"
                              y3="1.196721"
                              z3="0.09474"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.437993"
                              y3="-0.202633"
                              z3="0.062971"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.157902"
                              y3="2.767399"
                              z3="0.017678"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.129392"
                              y3="1.837674"
                              z3="0.207071"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.403154"
                              y3="-1.005777"
                              z3="-0.090855"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.567368"
                              y3="-2.022239"
                              z3="-0.049063"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.067055"
                              y3="-1.64708"
                              z3="-0.492538"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.596356"
                              y3="-3.80142"
                              z3="0.060874"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8003"
                              y3="-4.199763"
                              z3="0.910972"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.958985"
                              y3="-4.392844"
                              z3="-0.603581"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.784382"
                              y3="-0.78485"
                              z3="2.966081"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.761226"
                              y3="-0.804335"
                              z3="4.114053"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.728352"
                              y3="-0.826693"
                              z3="5.574134"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.558181"
                              y3="-0.241632"
                              z3="5.970124"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.8129"
                              y3="-1.85354"
                              z3="5.929339"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.210988"
                              y3="-0.40145"
                              z3="5.927107"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.606419"
                              y3="-0.814239"
                              z3="0.16223"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.317862"
                              y3="-0.18468"
                              z3="0.316863"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.233126"
                              y3="-0.961482"
                              z3="-0.390101"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.954965"
                              y3="-1.456434"
                              z3="-0.304551"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.89175"
                              y3="-0.551501"
                              z3="-0.178373"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.118505"
                              y3="0.833411"
                              z3="-0.135921"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.445142"
                              y3="1.308558"
                              z3="-0.22897"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.483743"
                              y3="0.424846"
                              z3="-0.354222"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.756457"
                              y3="-2.520683"
                              z3="-0.329246"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.006115"
                              y3="1.690817"
                              z3="0.002636"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.624104"
                              y3="2.376902"
                              z3="-0.199714"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.501468"
                              y3="0.786547"
                              z3="-0.426418"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.269087"
                              y3="1.191784"
                              z3="0.099526"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.442032"
                              y3="-0.207385"
                              z3="0.061112"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.15399"
                              y3="2.762734"
                              z3="0.033919"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.133875"
                              y3="1.832204"
                              z3="0.212737"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.407008"
                              y3="-1.00986"
                              z3="-0.094446"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.571235"
                              y3="-2.026507"
                              z3="-0.058565"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.064139"
                              y3="-1.649389"
                              z3="-0.487807"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.599551"
                              y3="-3.807275"
                              z3="0.038621"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.800731"
                              y3="-4.21441"
                              z3="0.885195"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961093"
                              y3="-4.393701"
                              z3="-0.630847"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.768589"
                              y3="-0.781551"
                              z3="2.962364"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.747191"
                              y3="-0.794016"
                              z3="4.110462"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.716433"
                              y3="-0.807596"
                              z3="5.570678"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.551038"
                              y3="-0.22618"
                              z3="5.962005"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.794197"
                              y3="-1.832944"
                              z3="5.931743"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.219307"
                              y3="-0.3736"
                              z3="5.922588"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.610703"
                              y3="-0.819564"
                              z3="0.155845"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.322667"
                              y3="-0.190478"
                              z3="0.310026"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.229027"
                              y3="-0.965163"
                              z3="-0.381667"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.950559"
                              y3="-1.460638"
                              z3="-0.304118"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.886926"
                              y3="-0.556575"
                              z3="-0.175347"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.113565"
                              y3="0.827998"
                              z3="-0.122662"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.440524"
                              y3="1.303741"
                              z3="-0.207641"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.47955"
                              y3="0.420873"
                              z3="-0.335219"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.752112"
                              y3="-2.52467"
                              z3="-0.337059"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.011482"
                              y3="1.684527"
                              z3="0.017158"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.619379"
                              y3="2.371855"
                              z3="-0.170459"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.497534"
                              y3="0.783018"
                              z3="-0.401259"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.274754"
                              y3="1.18488"
                              z3="0.106148"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.44741"
                              y3="-0.21401"
                              z3="0.05866"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.148578"
                              y3="2.756196"
                              z3="0.055961"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.139959"
                              y3="1.824529"
                              z3="0.220557"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.412064"
                              y3="-1.015524"
                              z3="-0.099158"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.576273"
                              y3="-2.032377"
                              z3="-0.071418"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.060362"
                              y3="-1.65241"
                              z3="-0.481236"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.603773"
                              y3="-3.815059"
                              z3="0.008276"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.802152"
                              y3="-4.234161"
                              z3="0.849645"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.963166"
                              y3="-4.394516"
                              z3="-0.668384"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.749509"
                              y3="-0.776592"
                              z3="2.957516"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.729308"
                              y3="-0.779687"
                              z3="4.105693"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.700002"
                              y3="-0.781561"
                              z3="5.565982"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.539904"
                              y3="-0.204196"
                              z3="5.95195"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.769475"
                              y3="-1.804695"
                              z3="5.934943"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.231665"
                              y3="-0.336952"
                              z3="5.915443"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.616364"
                              y3="-0.826985"
                              z3="0.147068"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.329034"
                              y3="-0.198602"
                              z3="0.300904"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.222085"
                              y3="-0.971328"
                              z3="-0.366149"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.943199"
                              y3="-1.467751"
                              z3="-0.302636"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.878673"
                              y3="-0.565351"
                              z3="-0.169817"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.104851"
                              y3="0.818533"
                              z3="-0.099649"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.432229"
                              y3="1.29536"
                              z3="-0.170446"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.472158"
                              y3="0.414093"
                              z3="-0.301638"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.745089"
                              y3="-2.531308"
                              z3="-0.349647"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.021074"
                              y3="1.673388"
                              z3="0.042031"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.610672"
                              y3="2.362981"
                              z3="-0.119702"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.490502"
                              y3="0.777028"
                              z3="-0.356841"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.284716"
                              y3="1.172599"
                              z3="0.117145"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.45662"
                              y3="-0.225708"
                              z3="0.053954"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.138715"
                              y3="2.74454"
                              z3="0.093751"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.150766"
                              y3="1.810796"
                              z3="0.233316"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.420562"
                              y3="-1.025396"
                              z3="-0.107202"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.584674"
                              y3="-2.042503"
                              z3="-0.093789"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.054115"
                              y3="-1.657311"
                              z3="-0.468599"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.610942"
                              y3="-3.82799"
                              z3="-0.044101"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.806281"
                              y3="-4.267214"
                              z3="0.787643"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.965684"
                              y3="-4.395195"
                              z3="-0.733481"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.722247"
                              y3="-0.768036"
                              z3="2.949347"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.700919"
                              y3="-0.754959"
                              z3="4.097421"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.670012"
                              y3="-0.736616"
                              z3="5.557531"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.51553"
                              y3="-0.162952"
                              z3="5.936712"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.728367"
                              y3="-1.755357"
                              z3="5.940339"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.257324"
                              y3="-0.277616"
                              z3="5.89985"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.626053"
                              y3="-0.840266"
                              z3="0.130755"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.340012"
                              y3="-0.213221"
                              z3="0.284178"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.213747"
                              y3="-0.978717"
                              z3="-0.345895"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.934657"
                              y3="-1.476655"
                              z3="-0.300622"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.868638"
                              y3="-0.576806"
                              z3="-0.162633"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.093495"
                              y3="0.806055"
                              z3="-0.06987"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.421077"
                              y3="1.284535"
                              z3="-0.122329"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.462516"
                              y3="0.405747"
                              z3="-0.25809"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.73752"
                              y3="-2.539454"
                              z3="-0.365712"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.033769"
                              y3="1.658386"
                              z3="0.074511"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.598472"
                              y3="2.351368"
                              z3="-0.053987"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.481068"
                              y3="0.769903"
                              z3="-0.299136"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.297401"
                              y3="1.155899"
                              z3="0.131656"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.467458"
                              y3="-0.241456"
                              z3="0.047332"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.125227"
                              y3="2.7287"
                              z3="0.143111"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.164697"
                              y3="1.791995"
                              z3="0.250133"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.430315"
                              y3="-1.038491"
                              z3="-0.117604"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.594111"
                              y3="-2.055745"
                              z3="-0.123713"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.046969"
                              y3="-1.662694"
                              z3="-0.451904"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.619222"
                              y3="-3.843479"
                              z3="-0.111765"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.814601"
                              y3="-4.306963"
                              z3="0.706675"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.966286"
                              y3="-4.394603"
                              z3="-0.817846"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.701935"
                              y3="-0.760585"
                              z3="2.940207"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.67177"
                              y3="-0.724752"
                              z3="4.087581"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.629465"
                              y3="-0.677873"
                              z3="5.546698"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.473595"
                              y3="-0.099258"
                              z3="5.921408"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.682307"
                              y3="-1.689211"
                              z3="5.949415"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.2993"
                              y3="-0.210151"
                              z3="5.872922"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.637489"
                              y3="-0.858724"
                              z3="0.107743"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.353111"
                              y3="-0.233724"
                              z3="0.26199"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.20706"
                              y3="-0.984206"
                              z3="-0.324147"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.928117"
                              y3="-1.483688"
                              z3="-0.296313"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.860261"
                              y3="-0.586398"
                              z3="-0.155689"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.082792"
                              y3="0.795184"
                              z3="-0.043539"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.410317"
                              y3="1.275373"
                              z3="-0.078619"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.453707"
                              y3="0.399287"
                              z3="-0.216496"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.732425"
                              y3="-2.545748"
                              z3="-0.376826"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.046188"
                              y3="1.644771"
                              z3="0.101586"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.586125"
                              y3="2.34144"
                              z3="0.004717"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.472172"
                              y3="0.764859"
                              z3="-0.244043"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.309579"
                              y3="1.14064"
                              z3="0.141538"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.476935"
                              y3="-0.255971"
                              z3="0.038182"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.11114"
                              y3="2.714313"
                              z3="0.184666"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.178389"
                              y3="1.774588"
                              z3="0.26041"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.438268"
                              y3="-1.04984"
                              z3="-0.127594"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.601316"
                              y3="-2.066985"
                              z3="-0.152112"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.041752"
                              y3="-1.666104"
                              z3="-0.431687"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.625852"
                              y3="-3.854987"
                              z3="-0.169771"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.828889"
                              y3="-4.335685"
                              z3="0.636817"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.963077"
                              y3="-4.392793"
                              z3="-0.890665"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.709169"
                              y3="-0.760953"
                              z3="2.933969"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.656334"
                              y3="-0.702121"
                              z3="4.079554"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.586632"
                              y3="-0.627128"
                              z3="5.536397"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.415489"
                              y3="-0.029104"
                              z3="5.914562"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.647006"
                              y3="-1.62949"
                              z3="5.959868"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.354492"
                              y3="-0.167021"
                              z3="5.836791"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.64733"
                              y3="-0.875802"
                              z3="0.081469"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.364755"
                              y3="-0.253187"
                              z3="0.237252"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.202341"
                              y3="-0.988329"
                              z3="-0.307301"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.923553"
                              y3="-1.488723"
                              z3="-0.292754"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.854274"
                              y3="-0.59356"
                              z3="-0.149935"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.074944"
                              y3="0.786584"
                              z3="-0.022364"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.402351"
                              y3="1.267928"
                              z3="-0.044041"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.447294"
                              y3="0.394062"
                              z3="-0.184105"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.729013"
                              y3="-2.549983"
                              z3="-0.38541"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.055779"
                              y3="1.633887"
                              z3="0.122674"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.576877"
                              y3="2.333226"
                              z3="0.050758"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.46564"
                              y3="0.760625"
                              z3="-0.201797"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.319278"
                              y3="1.128711"
                              z3="0.148635"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.485452"
                              y3="-0.267127"
                              z3="0.031163"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.099833"
                              y3="2.702771"
                              z3="0.216959"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.189579"
                              y3="1.76064"
                              z3="0.267471"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.444726"
                              y3="-1.058404"
                              z3="-0.135311"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.606453"
                              y3="-2.075154"
                              z3="-0.174409"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.038103"
                              y3="-1.668591"
                              z3="-0.416497"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.629353"
                              y3="-3.863069"
                              z3="-0.212572"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.840345"
                              y3="-4.354038"
                              z3="0.58588"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.958374"
                              y3="-4.392341"
                              z3="-0.94362"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.723493"
                              y3="-0.762098"
                              z3="2.929027"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.647717"
                              y3="-0.68536"
                              z3="4.072259"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.55262"
                              y3="-0.589094"
                              z3="5.526453"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.367213"
                              y3="0.025565"
                              z3="5.90877"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.618691"
                              y3="-1.583878"
                              z3="5.966483"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.399053"
                              y3="-0.136754"
                              z3="5.804212"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.655027"
                              y3="-0.887181"
                              z3="0.060606"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.374027"
                              y3="-0.267068"
                              z3="0.21904"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.200175"
                              y3="-0.991265"
                              z3="-0.30294"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.921448"
                              y3="-1.492137"
                              z3="-0.294534"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.851513"
                              y3="-0.598626"
                              z3="-0.147525"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.071336"
                              y3="0.780898"
                              z3="-0.009178"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.398726"
                              y3="1.262585"
                              z3="-0.024318"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.444369"
                              y3="0.390069"
                              z3="-0.168906"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.727529"
                              y3="-2.552641"
                              z3="-0.39558"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.060495"
                              y3="1.627148"
                              z3="0.138155"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.572765"
                              y3="2.327153"
                              z3="0.078418"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.462694"
                              y3="0.757061"
                              z3="-0.1822"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.324003"
                              y3="1.121767"
                              z3="0.156807"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.489915"
                              y3="-0.27274"
                              z3="0.030482"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.094395"
                              y3="2.695387"
                              z3="0.240285"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.195003"
                              y3="1.752335"
                              z3="0.277727"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.447664"
                              y3="-1.06343"
                              z3="-0.13932"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.608385"
                              y3="-2.079891"
                              z3="-0.186681"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.036434"
                              y3="-1.670355"
                              z3="-0.415856"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.629036"
                              y3="-3.869027"
                              z3="-0.236992"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.838651"
                              y3="-4.365872"
                              z3="0.558227"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.956523"
                              y3="-4.394637"
                              z3="-0.971561"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.729163"
                              y3="-0.758486"
                              z3="2.925014"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.645359"
                              y3="-0.673039"
                              z3="4.06708"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.538869"
                              y3="-0.565981"
                              z3="5.519785"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.347764"
                              y3="0.055506"
                              z3="5.903456"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.605612"
                              y3="-1.55708"
                              z3="5.968106"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.416928"
                              y3="-0.115524"
                              z3="5.786697"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.658483"
                              y3="-0.89215"
                              z3="0.052056"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.378237"
                              y3="-0.273784"
                              z3="0.213574"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.196066"
                              y3="-0.991828"
                              z3="-0.281241"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.917242"
                              y3="-1.492589"
                              z3="-0.283418"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.845932"
                              y3="-0.59945"
                              z3="-0.143365"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.065202"
                              y3="0.77957"
                              z3="-0.001808"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.39259"
                              y3="1.26148"
                              z3="-0.005969"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.43936"
                              y3="0.389278"
                              z3="-0.14342"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.724158"
                              y3="-2.553007"
                              z3="-0.387371"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.067981"
                              y3="1.625082"
                              z3="0.137948"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.565646"
                              y3="2.325968"
                              z3="0.099558"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.457782"
                              y3="0.756244"
                              z3="-0.148093"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.33218"
                              y3="1.119281"
                              z3="0.14705"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.497905"
                              y3="-0.275173"
                              z3="0.018527"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.086431"
                              y3="2.693163"
                              z3="0.242215"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.204212"
                              y3="1.749352"
                              z3="0.262248"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.453981"
                              y3="-1.064526"
                              z3="-0.145173"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.614906"
                              y3="-2.080815"
                              z3="-0.193261"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.033146"
                              y3="-1.670881"
                              z3="-0.388503"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.635976"
                              y3="-3.870533"
                              z3="-0.244321"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.847198"
                              y3="-4.367218"
                              z3="0.55044"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962515"
                              y3="-4.395646"
                              z3="-0.979588"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.729444"
                              y3="-0.752289"
                              z3="2.916472"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.633189"
                              y3="-0.667275"
                              z3="4.057591"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.509387"
                              y3="-0.560898"
                              z3="5.50907"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.309672"
                              y3="0.065998"
                              z3="5.902063"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.577382"
                              y3="-1.551626"
                              z3="5.95809"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.452504"
                              y3="-0.116746"
                              z3="5.764781"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.666667"
                              y3="-0.894701"
                              z3="0.032237"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.388312"
                              y3="-0.276969"
                              z3="0.187517"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.195662"
                              y3="-0.992579"
                              z3="-0.281909"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.916918"
                              y3="-1.493432"
                              z3="-0.284987"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.845552"
                              y3="-0.600452"
                              z3="-0.144024"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.064513"
                              y3="0.778702"
                              z3="-0.000872"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.391985"
                              y3="1.260504"
                              z3="-0.004281"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.438815"
                              y3="0.388436"
                              z3="-0.142444"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.723936"
                              y3="-2.553769"
                              z3="-0.390171"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.068558"
                              y3="1.624329"
                              z3="0.140296"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.565035"
                              y3="2.324872"
                              z3="0.102647"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.457232"
                              y3="0.755415"
                              z3="-0.146264"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.332489"
                              y3="1.118676"
                              z3="0.149103"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.497569"
                              y3="-0.275518"
                              z3="0.018324"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.085887"
                              y3="2.692264"
                              z3="0.246084"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.204321"
                              y3="1.748814"
                              z3="0.265587"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.453878"
                              y3="-1.065145"
                              z3="-0.146397"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.614804"
                              y3="-2.081421"
                              z3="-0.194932"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.032846"
                              y3="-1.671474"
                              z3="-0.389652"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.63496"
                              y3="-3.871076"
                              z3="-0.247138"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.844306"
                              y3="-4.368131"
                              z3="0.547806"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.962202"
                              y3="-4.39631"
                              z3="-0.981925"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.730903"
                              y3="-0.750239"
                              z3="2.916511"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.633967"
                              y3="-0.665092"
                              z3="4.057552"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.508929"
                              y3="-0.557956"
                              z3="5.508862"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.308679"
                              y3="0.06938"
                              z3="5.902259"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.576967"
                              y3="-1.548509"
                              z3="5.958348"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.453438"
                              y3="-0.114181"
                              z3="5.763531"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.666426"
                              y3="-0.895286"
                              z3="0.030624"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.387707"
                              y3="-0.277576"
                              z3="0.187738"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.192792"
                              y3="-0.993686"
                              z3="-0.269339"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.91413"
                              y3="-1.494496"
                              z3="-0.278026"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.842108"
                              y3="-0.601504"
                              z3="-0.141804"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.060135"
                              y3="0.777902"
                              z3="0.002108"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.387769"
                              y3="1.259431"
                              z3="0.004477"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.435233"
                              y3="0.387326"
                              z3="-0.128937"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.721688"
                              y3="-2.554855"
                              z3="-0.384032"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.073501"
                              y3="1.623774"
                              z3="0.138918"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.560443"
                              y3="2.323771"
                              z3="0.112138"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.453674"
                              y3="0.754282"
                              z3="-0.128181"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.337261"
                              y3="1.11834"
                              z3="0.142949"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.501194"
                              y3="-0.275517"
                              z3="0.011181"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.080421"
                              y3="2.691698"
                              z3="0.245489"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.209438"
                              y3="1.74857"
                              z3="0.256561"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.456916"
                              y3="-1.065574"
                              z3="-0.149726"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.617701"
                              y3="-2.081923"
                              z3="-0.198511"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.030488"
                              y3="-1.67263"
                              z3="-0.373281"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.63721"
                              y3="-3.871778"
                              z3="-0.251157"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8485"
                              y3="-4.369125"
                              z3="0.543037"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961997"
                              y3="-4.397174"
                              z3="-0.98688"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.732464"
                              y3="-0.742609"
                              z3="2.913058"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.627198"
                              y3="-0.660601"
                              z3="4.053567"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.492434"
                              y3="-0.55643"
                              z3="5.504171"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.287855"
                              y3="0.072528"
                              z3="5.903695"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.56071"
                              y3="-1.547612"
                              z3="5.952419"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.472849"
                              y3="-0.116013"
                              z3="5.753577"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.670266"
                              y3="-0.895292"
                              z3="0.018744"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.391936"
                              y3="-0.277559"
                              z3="0.17406"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.186711"
                              y3="-0.995804"
                              z3="-0.243065"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.908296"
                              y3="-1.496883"
                              z3="-0.264009"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.835002"
                              y3="-0.604272"
                              z3="-0.135788"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.051416"
                              y3="0.774994"
                              z3="0.012377"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.378836"
                              y3="1.256796"
                              z3="0.027472"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.427605"
                              y3="0.385089"
                              z3="-0.098123"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.716999"
                              y3="-2.557111"
                              z3="-0.37352"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.083391"
                              y3="1.62047"
                              z3="0.140932"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.550317"
                              y3="2.321011"
                              z3="0.138478"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.445907"
                              y3="0.752244"
                              z3="-0.087679"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.346949"
                              y3="1.114656"
                              z3="0.133307"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.509472"
                              y3="-0.279081"
                              z3="-0.002527"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.069345"
                              y3="2.688258"
                              z3="0.250863"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.220147"
                              y3="1.744515"
                              z3="0.240872"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.463871"
                              y3="-1.068831"
                              z3="-0.156225"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.624092"
                              y3="-2.085125"
                              z3="-0.208589"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.025434"
                              y3="-1.674407"
                              z3="-0.34069"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.643622"
                              y3="-3.874586"
                              z3="-0.26659"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.862951"
                              y3="-4.374835"
                              z3="0.523543"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.961257"
                              y3="-4.397129"
                              z3="-1.007409"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.737585"
                              y3="-0.730626"
                              z3="2.905932"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.613691"
                              y3="-0.649183"
                              z3="4.044597"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.455798"
                              y3="-0.545867"
                              z3="5.492905"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.240029"
                              y3="0.089345"
                              z3="5.904432"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.525007"
                              y3="-1.536393"
                              z3="5.942383"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.516555"
                              y3="-0.11298"
                              z3="5.727364"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.678135"
                              y3="-0.899112"
                              z3="-0.005753"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.401275"
                              y3="-0.281908"
                              z3="0.144789"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.177604"
                              y3="-0.997162"
                              z3="-0.200001"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.899762"
                              y3="-1.498802"
                              z3="-0.237552"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.824699"
                              y3="-0.606248"
                              z3="-0.125304"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.038387"
                              y3="0.773363"
                              z3="0.023711"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.365206"
                              y3="1.255717"
                              z3="0.056038"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.415933"
                              y3="0.384151"
                              z3="-0.053959"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.710279"
                              y3="-2.559331"
                              z3="-0.34786"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.098405"
                              y3="1.618842"
                              z3="0.135822"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.534746"
                              y3="2.320211"
                              z3="0.167688"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.433828"
                              y3="0.751771"
                              z3="-0.030323"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.361647"
                              y3="1.112554"
                              z3="0.112256"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.522494"
                              y3="-0.281477"
                              z3="-0.024114"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.05204"
                              y3="2.686927"
                              z3="0.246096"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.23641"
                              y3="1.742239"
                              z3="0.207249"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.474148"
                              y3="-1.071744"
                              z3="-0.162704"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.632933"
                              y3="-2.088071"
                              z3="-0.220636"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.017842"
                              y3="-1.67559"
                              z3="-0.285226"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.652793"
                              y3="-3.878049"
                              z3="-0.275573"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.888665"
                              y3="-4.379206"
                              z3="0.509325"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.953241"
                              y3="-4.401075"
                              z3="-1.023285"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.754254"
                              y3="-0.702507"
                              z3="2.894642"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.597415"
                              y3="-0.632367"
                              z3="4.029997"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.39946"
                              y3="-0.543604"
                              z3="5.474408"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.155784"
                              y3="0.108609"
                              z3="5.910725"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.482398"
                              y3="-1.535433"
                              z3="5.918486"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.589589"
                              y3="-0.137871"
                              z3="5.6865"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.68963"
                              y3="-0.899905"
                              z3="-0.042711"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.415088"
                              y3="-0.282697"
                              z3="0.096581"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.178168"
                              y3="-0.996827"
                              z3="-0.201488"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.900285"
                              y3="-1.498582"
                              z3="-0.237344"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.825397"
                              y3="-0.605989"
                              z3="-0.124954"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.039022"
                              y3="0.773692"
                              z3="0.023001"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.365827"
                              y3="1.256154"
                              z3="0.053731"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.416541"
                              y3="0.38458"
                              z3="-0.056797"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.7107"
                              y3="-2.55918"
                              z3="-0.346519"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.097632"
                              y3="1.618975"
                              z3="0.13543"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.535419"
                              y3="2.320716"
                              z3="0.164401"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.43445"
                              y3="0.752315"
                              z3="-0.034633"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.360441"
                              y3="1.112405"
                              z3="0.112931"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.52046"
                              y3="-0.281836"
                              z3="-0.022473"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.052855"
                              y3="2.687141"
                              z3="0.244886"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.23518"
                              y3="1.742111"
                              z3="0.20776"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.472927"
                              y3="-1.071721"
                              z3="-0.161059"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.631937"
                              y3="-2.08806"
                              z3="-0.219497"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.018375"
                              y3="-1.675221"
                              z3="-0.28702"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.654056"
                              y3="-3.877795"
                              z3="-0.276071"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.891694"
                              y3="-4.381112"
                              z3="0.506981"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.95262"
                              y3="-4.399054"
                              z3="-1.025819"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.75459"
                              y3="-0.701795"
                              z3="2.896199"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.59941"
                              y3="-0.63179"
                              z3="4.031799"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.401882"
                              y3="-0.543854"
                              z3="5.476316"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.159212"
                              y3="0.107269"
                              z3="5.912446"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.484451"
                              y3="-1.535854"
                              z3="5.92002"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.58665"
                              y3="-0.13727"
                              z3="5.68901"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.688427"
                              y3="-0.90187"
                              z3="-0.039914"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.413621"
                              y3="-0.284306"
                              z3="0.098952"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.177243"
                              y3="-0.995119"
                              z3="-0.190449"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.899528"
                              y3="-1.497256"
                              z3="-0.228178"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.82412"
                              y3="-0.604522"
                              z3="-0.122403"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.037109"
                              y3="0.775627"
                              z3="0.021215"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.363714"
                              y3="1.258501"
                              z3="0.05395"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.414941"
                              y3="0.386814"
                              z3="-0.050285"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.710462"
                              y3="-2.5583"
                              z3="-0.333785"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.100146"
                              y3="1.62104"
                              z3="0.127048"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.532766"
                              y3="2.323485"
                              z3="0.161154"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.432711"
                              y3="0.75488"
                              z3="-0.02659"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.362776"
                              y3="1.114248"
                              z3="0.102491"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.521864"
                              y3="-0.28033"
                              z3="-0.028183"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.049933"
                              y3="2.68961"
                              z3="0.232991"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.237912"
                              y3="1.744165"
                              z3="0.192256"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.473826"
                              y3="-1.070453"
                              z3="-0.160521"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.632421"
                              y3="-2.086789"
                              z3="-0.216919"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.017808"
                              y3="-1.67362"
                              z3="-0.270915"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.657635"
                              y3="-3.876335"
                              z3="-0.266463"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.902153"
                              y3="-4.376922"
                              z3="0.516208"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951685"
                              y3="-4.398811"
                              z3="-1.017132"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.765291"
                              y3="-0.690886"
                              z3="2.894095"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.600095"
                              y3="-0.630649"
                              z3="4.028836"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.390353"
                              y3="-0.554545"
                              z3="5.472301"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.138435"
                              y3="0.100262"
                              z3="5.918768"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.478399"
                              y3="-1.548757"
                              z3="5.90988"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.603375"
                              y3="-0.158216"
                              z3="5.679952"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.690023"
                              y3="-0.901003"
                              z3="-0.046742"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.415545"
                              y3="-0.282874"
                              z3="0.087698"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.175633"
                              y3="-0.993908"
                              z3="-0.175899"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.898336"
                              y3="-1.496955"
                              z3="-0.219695"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.821885"
                              y3="-0.605006"
                              z3="-0.118332"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.033604"
                              y3="0.774978"
                              z3="0.026832"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.359498"
                              y3="1.259073"
                              z3="0.06586"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.411821"
                              y3="0.38812"
                              z3="-0.033954"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.710518"
                              y3="-2.558081"
                              z3="-0.32666"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.104649"
                              y3="1.619612"
                              z3="0.126451"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.527206"
                              y3="2.324124"
                              z3="0.174208"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.429246"
                              y3="0.756842"
                              z3="-0.005506"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.366891"
                              y3="1.111825"
                              z3="0.095103"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.525767"
                              y3="-0.283273"
                              z3="-0.03562"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.044272"
                              y3="2.688232"
                              z3="0.233181"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.243007"
                              y3="1.741011"
                              z3="0.180566"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.476149"
                              y3="-1.07281"
                              z3="-0.162605"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.633506"
                              y3="-2.089011"
                              z3="-0.221664"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.017004"
                              y3="-1.671771"
                              z3="-0.252949"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.661839"
                              y3="-3.878791"
                              z3="-0.266081"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.914855"
                              y3="-4.37611"
                              z3="0.515956"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950817"
                              y3="-4.402568"
                              z3="-1.017837"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.791731"
                              y3="-0.667109"
                              z3="2.889486"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.604318"
                              y3="-0.618251"
                              z3="4.021309"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.368969"
                              y3="-0.555761"
                              z3="5.461484"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.095304"
                              y3="0.112065"
                              z3="5.924436"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.470588"
                              y3="-1.550727"
                              z3="5.894459"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.636292"
                              y3="-0.181759"
                              z3="5.654801"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.692621"
                              y3="-0.904089"
                              z3="-0.059649"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.419155"
                              y3="-0.28666"
                              z3="0.072596"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.176546"
                              y3="-0.993248"
                              z3="-0.177417"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.89924"
                              y3="-1.496152"
                              z3="-0.219874"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.822607"
                              y3="-0.604172"
                              z3="-0.119139"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.034469"
                              y3="0.776157"
                              z3="0.023568"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.360575"
                              y3="1.259904"
                              z3="0.061336"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.412808"
                              y3="0.388791"
                              z3="-0.03753"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.711483"
                              y3="-2.557402"
                              z3="-0.325488"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.103802"
                              y3="1.62129"
                              z3="0.122025"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.528529"
                              y3="2.32507"
                              z3="0.16795"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.430246"
                              y3="0.757507"
                              z3="-0.010067"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.366089"
                              y3="1.113963"
                              z3="0.092042"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.524245"
                              y3="-0.281125"
                              z3="-0.035731"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.045713"
                              y3="2.689973"
                              z3="0.226856"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.242015"
                              y3="1.743438"
                              z3="0.177312"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.474925"
                              y3="-1.070768"
                              z3="-0.161942"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.632898"
                              y3="-2.087092"
                              z3="-0.217921"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.017792"
                              y3="-1.671342"
                              z3="-0.254032"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.660718"
                              y3="-3.877551"
                              z3="-0.259314"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.912555"
                              y3="-4.372518"
                              z3="0.524591"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.951676"
                              y3="-4.403363"
                              z3="-1.008897"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.794883"
                              y3="-0.661515"
                              z3="2.890402"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.607936"
                              y3="-0.61841"
                              z3="4.022525"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.372337"
                              y3="-0.56286"
                              z3="5.462881"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.09927"
                              y3="0.10225"
                              z3="5.928917"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.473385"
                              y3="-1.559772"
                              z3="5.891658"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.632685"
                              y3="-0.188843"
                              z3="5.657644"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.692034"
                              y3="-0.90313"
                              z3="-0.057035"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.418777"
                              y3="-0.285835"
                              z3="0.074957"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.176493"
                              y3="-0.993585"
                              z3="-0.175278"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.8994"
                              y3="-1.496812"
                              z3="-0.219234"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.822406"
                              y3="-0.605213"
                              z3="-0.118658"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.033708"
                              y3="0.775191"
                              z3="0.025022"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.359666"
                              y3="1.259214"
                              z3="0.06435"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.412218"
                              y3="0.388474"
                              z3="-0.034128"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.712037"
                              y3="-2.558085"
                              z3="-0.325813"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.104818"
                              y3="1.620095"
                              z3="0.122998"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.527244"
                              y3="2.324408"
                              z3="0.171837"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.429492"
                              y3="0.757497"
                              z3="-0.005452"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.366978"
                              y3="1.112512"
                              z3="0.092046"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.524648"
                              y3="-0.282671"
                              z3="-0.036438"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.044448"
                              y3="2.688785"
                              z3="0.228391"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.243104"
                              y3="1.741682"
                              z3="0.17737"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.475114"
                              y3="-1.072077"
                              z3="-0.162673"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.633147"
                              y3="-2.088285"
                              z3="-0.220746"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.017977"
                              y3="-1.671417"
                              z3="-0.251653"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.661432"
                              y3="-3.878809"
                              z3="-0.262798"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.914695"
                              y3="-4.374822"
                              z3="0.519945"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.950012"
                              y3="-4.404297"
                              z3="-1.013479"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.802963"
                              y3="-0.649668"
                              z3="2.890899"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.610656"
                              y3="-0.610831"
                              z3="4.02228"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.368342"
                              y3="-0.560821"
                              z3="5.46174"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.089934"
                              y3="0.106305"
                              z3="5.933062"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.472305"
                              y3="-1.558528"
                              z3="5.887891"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.639283"
                              y3="-0.192205"
                              z3="5.653132"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.692131"
                              y3="-0.904872"
                              z3="-0.058788"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.418942"
                              y3="-0.287918"
                              z3="0.07445"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.177553"
                              y3="-0.994663"
                              z3="-0.180314"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.900517"
                              y3="-1.498042"
                              z3="-0.223628"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.823606"
                              y3="-0.60675"
                              z3="-0.119737"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.034554"
                              y3="0.773415"
                              z3="0.026379"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.360505"
                              y3="1.257553"
                              z3="0.065008"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.413133"
                              y3="0.387227"
                              z3="-0.03663"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.713135"
                              y3="-2.55915"
                              z3="-0.332056"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.103987"
                              y3="1.617792"
                              z3="0.127903"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.528003"
                              y3="2.322595"
                              z3="0.1745"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.430344"
                              y3="0.756433"
                              z3="-0.008413"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.365895"
                              y3="1.109776"
                              z3="0.098208"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.522984"
                              y3="-0.285401"
                              z3="-0.033011"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.044977"
                              y3="2.686379"
                              z3="0.235141"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.242059"
                              y3="1.738462"
                              z3="0.186391"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.473871"
                              y3="-1.074052"
                              z3="-0.162785"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.631975"
                              y3="-2.090129"
                              z3="-0.224578"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.01908"
                              y3="-1.672166"
                              z3="-0.259087"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.660971"
                              y3="-3.88058"
                              z3="-0.271205"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.91311"
                              y3="-4.380759"
                              z3="0.50921"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.948009"
                              y3="-4.403626"
                              z3="-1.024145"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.807089"
                              y3="-0.640624"
                              z3="2.89381"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.615298"
                              y3="-0.602514"
                              z3="4.02531"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.372454"
                              y3="-0.55371"
                              z3="5.464721"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.093786"
                              y3="0.113127"
                              z3="5.936699"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.476712"
                              y3="-1.551652"
                              z3="5.890144"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.635317"
                              y3="-0.185565"
                              z3="5.656007"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.69047"
                              y3="-0.908354"
                              z3="-0.05526"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.416901"
                              y3="-0.291776"
                              z3="0.081694"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.18002"
                              y3="-0.994735"
                              z3="-0.18731"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.902971"
                              y3="-1.498256"
                              z3="-0.226954"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.826312"
                              y3="-0.606922"
                              z3="-0.121396"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.037103"
                              y3="0.773399"
                              z3="0.022811"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.363194"
                              y3="1.257586"
                              z3="0.057618"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.415706"
                              y3="0.38736"
                              z3="-0.045726"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.715321"
                              y3="-2.559519"
                              z3="-0.333658"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.101569"
                              y3="1.617481"
                              z3="0.127063"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.530862"
                              y3="2.322787"
                              z3="0.165642"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.432901"
                              y3="0.756805"
                              z3="-0.020331"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.36346"
                              y3="1.109169"
                              z3="0.101825"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.52017"
                              y3="-0.285857"
                              z3="-0.028185"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.047148"
                              y3="2.686299"
                              z3="0.232905"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.239584"
                              y3="1.737579"
                              z3="0.192101"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.471269"
                              y3="-1.07421"
                              z3="-0.160575"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.629486"
                              y3="-2.090255"
                              z3="-0.222638"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.021435"
                              y3="-1.672201"
                              z3="-0.267259"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.660423"
                              y3="-3.87989"
                              z3="-0.272418"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.912095"
                              y3="-4.383534"
                              z3="0.505856"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.946175"
                              y3="-4.400423"
                              z3="-1.0275"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.809562"
                              y3="-0.635134"
                              z3="2.898753"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.621848"
                              y3="-0.599606"
                              z3="4.031015"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.382498"
                              y3="-0.554268"
                              z3="5.471116"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.107396"
                              y3="0.108334"
                              z3="5.943412"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.484191"
                              y3="-1.553831"
                              z3="5.893197"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.623431"
                              y3="-0.183116"
                              z3="5.665854"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.687688"
                              y3="-0.909027"
                              z3="-0.047298"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.413839"
                              y3="-0.292769"
                              z3="0.092355"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.192812"
                              y3="-0.994152"
                              z3="-0.229499"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.91555"
                              y3="-1.498135"
                              z3="-0.249274"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.840446"
                              y3="-0.606843"
                              z3="-0.130074"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.051963"
                              y3="0.77341"
                              z3="0.0079"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.378362"
                              y3="1.258062"
                              z3="0.022173"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.429749"
                              y3="0.388307"
                              z3="-0.094617"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.726483"
                              y3="-2.559713"
                              z3="-0.350498"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.086487"
                              y3="1.616165"
                              z3="0.127925"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.547132"
                              y3="2.323599"
                              z3="0.125486"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.446948"
                              y3="0.758458"
                              z3="-0.084657"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.348565"
                              y3="1.106764"
                              z3="0.123518"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.505974"
                              y3="-0.28827"
                              z3="-0.001796"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.062064"
                              y3="2.685573"
                              z3="0.22926"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.22413"
                              y3="1.734008"
                              z3="0.225966"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.45817"
                              y3="-1.07486"
                              z3="-0.148625"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.616557"
                              y3="-2.090931"
                              z3="-0.209663"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.03325"
                              y3="-1.671378"
                              z3="-0.319823"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.652099"
                              y3="-3.878383"
                              z3="-0.276363"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.900458"
                              y3="-4.394411"
                              z3="0.494669"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.938722"
                              y3="-4.387716"
                              z3="-1.038519"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.828506"
                              y3="-0.623499"
                              z3="2.921396"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.659043"
                              y3="-0.593334"
                              z3="4.05664"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.438617"
                              y3="-0.554676"
                              z3="5.499914"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.178635"
                              y3="0.094277"
                              z3="5.967482"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.531703"
                              y3="-1.558329"
                              z3="5.913857"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.559448"
                              y3="-0.171101"
                              z3="5.709647"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.673514"
                              y3="-0.912051"
                              z3="-0.003786"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.397875"
                              y3="-0.297596"
                              z3="0.151638"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.203586"
                              y3="-0.992954"
                              z3="-0.267349"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.92636"
                              y3="-1.49753"
                              z3="-0.268017"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.852517"
                              y3="-0.606449"
                              z3="-0.136842"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.065247"
                              y3="0.774305"
                              z3="-0.006089"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.391491"
                              y3="1.259433"
                              z3="-0.011261"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.441633"
                              y3="0.389814"
                              z3="-0.139846"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.736482"
                              y3="-2.559461"
                              z3="-0.36347"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.072441"
                              y3="1.616987"
                              z3="0.126145"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.561233"
                              y3="2.325292"
                              z3="0.086549"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.458676"
                              y3="0.760482"
                              z3="-0.144856"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.334247"
                              y3="1.107319"
                              z3="0.139899"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.492726"
                              y3="-0.287789"
                              z3="0.021496"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.077015"
                              y3="2.686761"
                              z3="0.222127"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.208683"
                              y3="1.734448"
                              z3="0.252076"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.446085"
                              y3="-1.074646"
                              z3="-0.136164"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.604744"
                              y3="-2.090855"
                              z3="-0.193628"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.042996"
                              y3="-1.670058"
                              z3="-0.36719"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.640436"
                              y3="-3.87837"
                              z3="-0.271933"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.887716"
                              y3="-4.401197"
                              z3="0.494913"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.928859"
                              y3="-4.380821"
                              z3="-1.038057"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.856425"
                              y3="-0.604738"
                              z3="2.940391"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.696938"
                              y3="-0.586777"
                              z3="4.077322"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.489002"
                              y3="-0.562173"
                              z3="5.522729"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.238141"
                              y3="0.075747"
                              z3="5.991075"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.577328"
                              y3="-1.570993"
                              z3="5.925018"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.504112"
                              y3="-0.172893"
                              z3="5.745027"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.659939"
                              y3="-0.911368"
                              z3="0.03577"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.382487"
                              y3="-0.298274"
                              z3="0.204442"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.214762"
                              y3="-0.990873"
                              z3="-0.309562"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.937775"
                              y3="-1.495828"
                              z3="-0.288628"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.865586"
                              y3="-0.60471"
                              z3="-0.144425"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.080236"
                              y3="0.776482"
                              z3="-0.022465"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.405949"
                              y3="1.262091"
                              z3="-0.049859"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.45431"
                              y3="0.392303"
                              z3="-0.191104"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.746936"
                              y3="-2.558169"
                              z3="-0.37716"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.055872"
                              y3="1.619279"
                              z3="0.123048"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.576773"
                              y3="2.328357"
                              z3="0.041148"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.471021"
                              y3="0.76325"
                              z3="-0.213175"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.317418"
                              y3="1.109379"
                              z3="0.157205"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.478193"
                              y3="-0.28645"
                              z3="0.046969"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.094993"
                              y3="2.689397"
                              z3="0.212319"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.190463"
                              y3="1.736582"
                              z3="0.279461"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.433301"
                              y3="-1.073412"
                              z3="-0.121874"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.592772"
                              y3="-2.089662"
                              z3="-0.173891"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.052732"
                              y3="-1.668154"
                              z3="-0.419685"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.628196"
                              y3="-3.877204"
                              z3="-0.26505"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.87165"
                              y3="-4.406306"
                              z3="0.498752"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.921451"
                              y3="-4.372912"
                              z3="-1.033789"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.87734"
                              y3="-0.601543"
                              z3="2.961235"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.733858"
                              y3="-0.589465"
                              z3="4.100377"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.546547"
                              y3="-0.571513"
                              z3="5.548701"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.308412"
                              y3="0.056305"
                              z3="6.010214"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.630545"
                              y3="-1.583561"
                              z3="5.943821"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.439515"
                              y3="-0.173903"
                              z3="5.787193"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.644805"
                              y3="-0.909467"
                              z3="0.079096"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.364616"
                              y3="-0.29705"
                              z3="0.261406"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.226118"
                              y3="-0.986669"
                              z3="-0.351912"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.949778"
                              y3="-1.492023"
                              z3="-0.307428"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.879152"
                              y3="-0.60068"
                              z3="-0.151973"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.095687"
                              y3="0.781524"
                              z3="-0.042721"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.420402"
                              y3="1.267514"
                              z3="-0.094194"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.46688"
                              y3="0.397139"
                              z3="-0.246221"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.758472"
                              y3="-2.555008"
                              z3="-0.386415"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.038369"
                              y3="1.625547"
                              z3="0.113384"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.592096"
                              y3="2.334372"
                              z3="-0.0129"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.482946"
                              y3="0.768253"
                              z3="-0.286831"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.29913"
                              y3="1.116003"
                              z3="0.168664"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.461976"
                              y3="-0.280779"
                              z3="0.070687"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.114218"
                              y3="2.696068"
                              z3="0.193051"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.170235"
                              y3="1.744303"
                              z3="0.298892"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.419042"
                              y3="-1.069449"
                              z3="-0.105818"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.579039"
                              y3="-2.08583"
                              z3="-0.148808"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.062533"
                              y3="-1.664412"
                              z3="-0.471171"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.61287"
                              y3="-3.875047"
                              z3="-0.23888"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.852494"
                              y3="-4.401429"
                              z3="0.528154"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.913523"
                              y3="-4.37176"
                              z3="-1.004289"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.913342"
                              y3="-0.590002"
                              z3="2.980164"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.778863"
                              y3="-0.594281"
                              z3="4.120485"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.605509"
                              y3="-0.596508"
                              z3="5.570694"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.368924"
                              y3="0.028848"
                              z3="6.033249"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.69769"
                              y3="-1.613451"
                              z3="5.951413"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.380052"
                              y3="-0.206563"
                              z3="5.824045"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.627882"
                              y3="-0.902698"
                              z3="0.121522"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.344297"
                              y3="-0.289736"
                              z3="0.315433"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.233567"
                              y3="-0.982837"
                              z3="-0.383443"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.957865"
                              y3="-1.488425"
                              z3="-0.320215"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.889072"
                              y3="-0.59617"
                              z3="-0.157787"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.107293"
                              y3="0.787062"
                              z3="-0.060348"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.430719"
                              y3="1.273449"
                              z3="-0.131058"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.475441"
                              y3="0.401846"
                              z3="-0.289844"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.766111"
                              y3="-2.551971"
                              z3="-0.390155"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.02403"
                              y3="1.632949"
                              z3="0.102981"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.602985"
                              y3="2.340836"
                              z3="-0.058902"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.490941"
                              y3="0.772615"
                              z3="-0.345251"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.283463"
                              y3="1.123622"
                              z3="0.175101"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.448848"
                              y3="-0.27461"
                              z3="0.087557"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.130171"
                              y3="2.703754"
                              z3="0.173828"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.152726"
                              y3="1.753442"
                              z3="0.310388"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.408202"
                              y3="-1.065823"
                              z3="-0.092884"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.568646"
                              y3="-2.082412"
                              z3="-0.128529"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.0687"
                              y3="-1.66126"
                              z3="-0.508419"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.602038"
                              y3="-3.87341"
                              z3="-0.213605"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.834474"
                              y3="-4.39691"
                              z3="0.557675"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.910533"
                              y3="-4.372875"
                              z3="-0.974187"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.938607"
                              y3="-0.585628"
                              z3="2.995477"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.811755"
                              y3="-0.602379"
                              z3="4.13659"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.651281"
                              y3="-0.620502"
                              z3="5.588256"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.41685"
                              y3="0.002357"
                              z3="6.050722"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.749681"
                              y3="-1.641365"
                              z3="5.957012"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.33314"
                              y3="-0.23614"
                              z3="5.8547"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.613414"
                              y3="-0.895267"
                              z3="0.151365"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.326306"
                              y3="-0.280703"
                              z3="0.353252"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24258"
                              y3="-0.98092"
                              z3="-0.42065"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.96797"
                              y3="-1.486468"
                              z3="-0.339051"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.901038"
                              y3="-0.594076"
                              z3="-0.165079"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.119754"
                              y3="0.789365"
                              z3="-0.074694"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.442173"
                              y3="1.275566"
                              z3="-0.164583"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.485135"
                              y3="0.403949"
                              z3="-0.334469"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.775619"
                              y3="-2.55029"
                              z3="-0.403572"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.010025"
                              y3="1.635366"
                              z3="0.100977"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.615088"
                              y3="2.343228"
                              z3="-0.097892"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.499672"
                              y3="0.774948"
                              z3="-0.404336"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.268645"
                              y3="1.126371"
                              z3="0.190755"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.434596"
                              y3="-0.272157"
                              z3="0.108972"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.144537"
                              y3="2.706456"
                              z3="0.166905"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.136365"
                              y3="1.756214"
                              z3="0.33517"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.395501"
                              y3="-1.063323"
                              z3="-0.080984"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.556447"
                              y3="-2.07987"
                              z3="-0.113553"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076169"
                              y3="-1.659564"
                              z3="-0.554626"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.589091"
                              y3="-3.872156"
                              z3="-0.200384"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.812188"
                              y3="-4.398442"
                              z3="0.571727"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.904603"
                              y3="-4.370056"
                              z3="-0.959023"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.967802"
                              y3="-0.573771"
                              z3="3.012048"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.850306"
                              y3="-0.600574"
                              z3="4.15396"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.700956"
                              y3="-0.632893"
                              z3="5.606566"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.467944"
                              y3="-0.01184"
                              z3="6.069047"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.805343"
                              y3="-1.656812"
                              z3="5.964989"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.28265"
                              y3="-0.254134"
                              z3="5.883916"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.59913"
                              y3="-0.892717"
                              z3="0.186792"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.308294"
                              y3="-0.278156"
                              z3="0.401347"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.240709"
                              y3="-0.982589"
                              z3="-0.418825"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.965962"
                              y3="-1.48822"
                              z3="-0.339604"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.899366"
                              y3="-0.595703"
                              z3="-0.165158"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.117709"
                              y3="0.787721"
                              z3="-0.071933"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.440305"
                              y3="1.273851"
                              z3="-0.159496"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.483312"
                              y3="0.402245"
                              z3="-0.329826"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.773347"
                              y3="-2.55188"
                              z3="-0.406158"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.011839"
                              y3="1.63397"
                              z3="0.104605"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.613362"
                              y3="2.341375"
                              z3="-0.090612"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.497998"
                              y3="0.773214"
                              z3="-0.397788"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.270103"
                              y3="1.125068"
                              z3="0.19228"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.435533"
                              y3="-0.273379"
                              z3="0.107143"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.142541"
                              y3="2.704984"
                              z3="0.172833"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.137623"
                              y3="1.755014"
                              z3="0.337308"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.396766"
                              y3="-1.064977"
                              z3="-0.08325"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.557758"
                              y3="-2.081369"
                              z3="-0.118844"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.074406"
                              y3="-1.661046"
                              z3="-0.552975"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.587682"
                              y3="-3.873858"
                              z3="-0.208545"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.807678"
                              y3="-4.4033"
                              z3="0.562272"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.902484"
                              y3="-4.370608"
                              z3="-0.968184"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.967048"
                              y3="-0.568789"
                              z3="3.013124"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.847941"
                              y3="-0.594736"
                              z3="4.154894"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.696631"
                              y3="-0.626534"
                              z3="5.607313"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.46263"
                              y3="-0.004938"
                              z3="6.070603"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.801016"
                              y3="-1.650269"
                              z3="5.966173"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.287493"
                              y3="-0.248179"
                              z3="5.883231"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.599855"
                              y3="-0.894086"
                              z3="0.181899"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.308771"
                              y3="-0.27974"
                              z3="0.397797"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24345"
                              y3="-0.982247"
                              z3="-0.434681"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.969006"
                              y3="-1.487788"
                              z3="-0.349651"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.903772"
                              y3="-0.594948"
                              z3="-0.169581"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.122506"
                              y3="0.788065"
                              z3="-0.076589"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.44463"
                              y3="1.274301"
                              z3="-0.170006"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.486684"
                              y3="0.402639"
                              z3="-0.345915"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.775651"
                              y3="-2.551341"
                              z3="-0.415757"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.00601"
                              y3="1.633734"
                              z3="0.106559"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.618094"
                              y3="2.341803"
                              z3="-0.101169"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.501077"
                              y3="0.773547"
                              z3="-0.418358"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.263745"
                              y3="1.124393"
                              z3="0.200196"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.43071"
                              y3="-0.274525"
                              z3="0.114415"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.14837"
                              y3="2.704803"
                              z3="0.174717"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.130795"
                              y3="1.753839"
                              z3="0.350019"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.392689"
                              y3="-1.06528"
                              z3="-0.081477"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.553975"
                              y3="-2.081624"
                              z3="-0.117714"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.076398"
                              y3="-1.660695"
                              z3="-0.573116"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.58328"
                              y3="-3.873409"
                              z3="-0.210327"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.796935"
                              y3="-4.40582"
                              z3="0.560182"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.902466"
                              y3="-4.368167"
                              z3="-0.969371"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.971709"
                              y3="-0.573757"
                              z3="3.022498"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.85897"
                              y3="-0.596341"
                              z3="4.164999"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.716128"
                              y3="-0.624954"
                              z3="5.618317"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.485149"
                              y3="-0.002864"
                              z3="6.075715"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.821925"
                              y3="-1.647942"
                              z3="5.97876"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.266024"
                              y3="-0.245301"
                              z3="5.899143"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.594064"
                              y3="-0.8949"
                              z3="0.192744"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.301959"
                              y3="-0.281975"
                              z3="0.415725"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.246416"
                              y3="-0.981302"
                              z3="-0.448594"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.972396"
                              y3="-1.486921"
                              z3="-0.357754"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.907675"
                              y3="-0.594317"
                              z3="-0.17307"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.126901"
                              y3="0.788839"
                              z3="-0.081524"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.44856"
                              y3="1.2751"
                              z3="-0.180883"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.48991"
                              y3="0.403524"
                              z3="-0.361176"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.778992"
                              y3="-2.550531"
                              z3="-0.422798"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.001096"
                              y3="1.63443"
                              z3="0.106227"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.622254"
                              y3="2.342609"
                              z3="-0.113053"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.503944"
                              y3="0.774498"
                              z3="-0.438128"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.258444"
                              y3="1.125079"
                              z3="0.205504"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.425338"
                              y3="-0.273528"
                              z3="0.120864"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.153803"
                              y3="2.705461"
                              z3="0.173289"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.124832"
                              y3="1.754569"
                              z3="0.358906"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.388105"
                              y3="-1.064331"
                              z3="-0.078895"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.549709"
                              y3="-2.080726"
                              z3="-0.114334"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.078796"
                              y3="-1.659725"
                              z3="-0.590662"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.578484"
                              y3="-3.872733"
                              z3="-0.20407"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.789336"
                              y3="-4.403602"
                              z3="0.56831"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.901059"
                              y3="-4.368795"
                              z3="-0.960879"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.981701"
                              y3="-0.569322"
                              z3="3.028445"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.87217"
                              y3="-0.596046"
                              z3="4.171175"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.733503"
                              y3="-0.629546"
                              z3="5.624799"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.502545"
                              y3="-0.007266"
                              z3="6.081917"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.842773"
                              y3="-1.653425"
                              z3="5.981694"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.248712"
                              y3="-0.253045"
                              z3="5.909659"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.588786"
                              y3="-0.894198"
                              z3="0.203696"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.295328"
                              y3="-0.281508"
                              z3="0.431611"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.247933"
                              y3="-0.981249"
                              z3="-0.457835"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.974225"
                              y3="-1.487226"
                              z3="-0.364544"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.909802"
                              y3="-0.595221"
                              z3="-0.175277"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.129078"
                              y3="0.787911"
                              z3="-0.081673"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.45042"
                              y3="1.274457"
                              z3="-0.183731"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.491426"
                              y3="0.403373"
                              z3="-0.36846"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.780867"
                              y3="-2.550744"
                              z3="-0.431203"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.001392"
                              y3="1.633073"
                              z3="0.110436"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.62418"
                              y3="2.341837"
                              z3="-0.114468"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.505193"
                              y3="0.774648"
                              z3="-0.447533"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.255576"
                              y3="1.123413"
                              z3="0.211956"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422515"
                              y3="-0.27488"
                              z3="0.12507"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.156336"
                              y3="2.703984"
                              z3="0.179127"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.121606"
                              y3="1.752555"
                              z3="0.368707"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.385672"
                              y3="-1.065414"
                              z3="-0.078692"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.547229"
                              y3="-2.081866"
                              z3="-0.115869"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.080028"
                              y3="-1.659274"
                              z3="-0.603513"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.575798"
                              y3="-3.873955"
                              z3="-0.207247"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.784603"
                              y3="-4.405749"
                              z3="0.56506"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.900505"
                              y3="-4.369223"
                              z3="-0.963701"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.984907"
                              y3="-0.567527"
                              z3="3.032159"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.878352"
                              y3="-0.59329"
                              z3="4.17518"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.743273"
                              y3="-0.625718"
                              z3="5.629152"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.513605"
                              y3="-0.003332"
                              z3="6.08402"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.853003"
                              y3="-1.649397"
                              z3="5.986482"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.238147"
                              y3="-0.248679"
                              z3="5.916094"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585825"
                              y3="-0.895703"
                              z3="0.209085"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.291406"
                              y3="-0.283558"
                              z3="0.441497"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249824"
                              y3="-0.9809"
                              z3="-0.469149"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.976476"
                              y3="-1.487139"
                              z3="-0.372241"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.912544"
                              y3="-0.595524"
                              z3="-0.178384"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.132115"
                              y3="0.787519"
                              z3="-0.083887"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.453023"
                              y3="1.27437"
                              z3="-0.189676"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.493499"
                              y3="0.403624"
                              z3="-0.378902"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.78305"
                              y3="-2.550603"
                              z3="-0.439533"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.005059"
                              y3="1.63242"
                              z3="0.112982"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.626886"
                              y3="2.341693"
                              z3="-0.119666"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.506955"
                              y3="0.775102"
                              z3="-0.460877"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.251489"
                              y3="1.122556"
                              z3="0.217884"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.418784"
                              y3="-0.275605"
                              z3="0.129558"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.160298"
                              y3="2.703234"
                              z3="0.182585"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.117021"
                              y3="1.751461"
                              z3="0.378258"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.382565"
                              y3="-1.065864"
                              z3="-0.078094"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.544378"
                              y3="-2.082228"
                              z3="-0.11605"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.081479"
                              y3="-1.658677"
                              z3="-0.618407"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.572352"
                              y3="-3.87432"
                              z3="-0.208045"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.778622"
                              y3="-4.406073"
                              z3="0.564967"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.899752"
                              y3="-4.369522"
                              z3="-0.963379"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.989265"
                              y3="-0.567093"
                              z3="3.037903"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.886431"
                              y3="-0.59243"
                              z3="4.18127"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.756189"
                              y3="-0.624323"
                              z3="5.635678"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.527985"
                              y3="-0.0017"
                              z3="6.087787"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.86712"
                              y3="-1.647859"
                              z3="5.993053"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.224301"
                              y3="-0.247205"
                              z3="5.925708"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.581898"
                              y3="-0.896516"
                              z3="0.215766"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.286509"
                              y3="-0.285151"
                              z3="0.453166"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248723"
                              y3="-0.980988"
                              z3="-0.461692"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.975209"
                              y3="-1.487343"
                              z3="-0.36772"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910729"
                              y3="-0.595811"
                              z3="-0.176477"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.12997"
                              y3="0.787263"
                              z3="-0.081648"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.451064"
                              y3="1.274259"
                              z3="-0.184386"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.492058"
                              y3="0.40359"
                              z3="-0.371046"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.782051"
                              y3="-2.550832"
                              z3="-0.435379"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.002465"
                              y3="1.632157"
                              z3="0.11236"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.624646"
                              y3="2.341618"
                              z3="-0.114134"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.505657"
                              y3="0.775158"
                              z3="-0.450731"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.254267"
                              y3="1.122235"
                              z3="0.214372"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.421352"
                              y3="-0.275991"
                              z3="0.126047"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.157499"
                              y3="2.702985"
                              z3="0.182133"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.120207"
                              y3="1.751107"
                              z3="0.372687"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.384592"
                              y3="-1.066277"
                              z3="-0.07927"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.546209"
                              y3="-2.082668"
                              z3="-0.117173"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.080781"
                              y3="-1.658706"
                              z3="-0.608939"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.575171"
                              y3="-3.874709"
                              z3="-0.209852"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.784102"
                              y3="-4.406403"
                              z3="0.562476"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.900763"
                              y3="-4.369573"
                              z3="-0.96617"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.987002"
                              y3="-0.567152"
                              z3="3.034707"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.880934"
                              y3="-0.592107"
                              z3="4.177782"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.746888"
                              y3="-0.623265"
                              z3="5.631857"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.516958"
                              y3="0.000278"
                              z3="6.085627"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.857685"
                              y3="-1.646501"
                              z3="5.99014"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.234658"
                              y3="-0.246779"
                              z3="5.919127"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.584469"
                              y3="-0.896903"
                              z3="0.210285"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.289763"
                              y3="-0.2854"
                              z3="0.445294"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248402"
                              y3="-0.981042"
                              z3="-0.459445"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.974834"
                              y3="-1.487388"
                              z3="-0.366174"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910234"
                              y3="-0.595813"
                              z3="-0.175822"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.129389"
                              y3="0.787241"
                              z3="-0.081081"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.450532"
                              y3="1.274252"
                              z3="-0.183102"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.491657"
                              y3="0.403561"
                              z3="-0.368951"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.78173"
                              y3="-2.550891"
                              z3="-0.433726"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.001735"
                              y3="1.632116"
                              z3="0.112125"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.624044"
                              y3="2.341628"
                              z3="-0.112943"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.505297"
                              y3="0.77513"
                              z3="-0.448087"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.255079"
                              y3="1.12218"
                              z3="0.213415"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422113"
                              y3="-0.276091"
                              z3="0.125167"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.156666"
                              y3="2.702962"
                              z3="0.181888"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.121149"
                              y3="1.751035"
                              z3="0.371094"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.385187"
                              y3="-1.066321"
                              z3="-0.079356"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.546686"
                              y3="-2.082705"
                              z3="-0.117238"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.080561"
                              y3="-1.658781"
                              z3="-0.606011"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.575901"
                              y3="-3.874702"
                              z3="-0.210332"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.78597"
                              y3="-4.406432"
                              z3="0.561661"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.900394"
                              y3="-4.369475"
                              z3="-0.967181"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.986826"
                              y3="-0.567234"
                              z3="3.033794"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.879643"
                              y3="-0.592045"
                              z3="4.17677"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.744169"
                              y3="-0.623075"
                              z3="5.630722"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.513385"
                              y3="0.001041"
                              z3="6.085136"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.855322"
                              y3="-1.646183"
                              z3="5.989274"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.237913"
                              y3="-0.247206"
                              z3="5.916963"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585233"
                              y3="-0.897038"
                              z3="0.208817"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.290787"
                              y3="-0.285478"
                              z3="0.4429"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248255"
                              y3="-0.981057"
                              z3="-0.458431"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.974671"
                              y3="-1.487447"
                              z3="-0.365537"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.910021"
                              y3="-0.595879"
                              z3="-0.175493"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.129101"
                              y3="0.787145"
                              z3="-0.080593"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.450238"
                              y3="1.274231"
                              z3="-0.182247"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.49144"
                              y3="0.403565"
                              z3="-0.367851"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.781607"
                              y3="-2.550953"
                              z3="-0.433145"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.001369"
                              y3="1.631932"
                              z3="0.112377"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.623688"
                              y3="2.341609"
                              z3="-0.111999"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.505091"
                              y3="0.775162"
                              z3="-0.446708"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.255444"
                              y3="1.121911"
                              z3="0.213288"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.422391"
                              y3="-0.276377"
                              z3="0.124855"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.156248"
                              y3="2.702774"
                              z3="0.182271"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.121596"
                              y3="1.750709"
                              z3="0.370784"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.385412"
                              y3="-1.066504"
                              z3="-0.079442"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.546827"
                              y3="-2.082887"
                              z3="-0.117524"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.080483"
                              y3="-1.658763"
                              z3="-0.604759"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.576497"
                              y3="-3.874787"
                              z3="-0.211221"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.787386"
                              y3="-4.406741"
                              z3="0.560396"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.900262"
                              y3="-4.369262"
                              z3="-0.968578"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.986422"
                              y3="-0.567781"
                              z3="3.033389"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.878891"
                              y3="-0.591974"
                              z3="4.176347"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.742828"
                              y3="-0.622339"
                              z3="5.630266"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.511733"
                              y3="0.002149"
                              z3="6.084676"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.854125"
                              y3="-1.645249"
                              z3="5.989346"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.239466"
                              y3="-0.24658"
                              z3="5.915923"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.585513"
                              y3="-0.897467"
                              z3="0.208118"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.2912"
                              y3="-0.285896"
                              z3="0.441766"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.249095"
                              y3="-0.980919"
                              z3="-0.463557"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.975649"
                              y3="-1.487311"
                              z3="-0.368742"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.911318"
                              y3="-0.595772"
                              z3="-0.176799"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.130562"
                              y3="0.787242"
                              z3="-0.081928"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.451549"
                              y3="1.274313"
                              z3="-0.185589"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.492443"
                              y3="0.403672"
                              z3="-0.373053"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.782463"
                              y3="-2.550801"
                              z3="-0.436269"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.003117"
                              y3="1.632003"
                              z3="0.113056"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.625135"
                              y3="2.341669"
                              z3="-0.115363"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.505977"
                              y3="0.775272"
                              z3="-0.453431"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.253552"
                              y3="1.121986"
                              z3="0.215807"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420627"
                              y3="-0.276256"
                              z3="0.127186"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.15813"
                              y3="2.702824"
                              z3="0.182975"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.119449"
                              y3="1.750762"
                              z3="0.374776"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.383966"
                              y3="-1.066358"
                              z3="-0.078766"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.545499"
                              y3="-2.082718"
                              z3="-0.11702"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.081082"
                              y3="-1.658605"
                              z3="-0.611358"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.57486"
                              y3="-3.874651"
                              z3="-0.210154"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.784227"
                              y3="-4.406447"
                              z3="0.561987"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.899855"
                              y3="-4.369409"
                              z3="-0.966804"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.988125"
                              y3="-0.567807"
                              z3="3.0355"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.882654"
                              y3="-0.592156"
                              z3="4.178649"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.749046"
                              y3="-0.622783"
                              z3="5.632791"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.5191"
                              y3="0.001135"
                              z3="6.086042"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.860361"
                              y3="-1.645843"
                              z3="5.991438"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.23255"
                              y3="-0.246519"
                              z3="5.920184"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.583676"
                              y3="-0.897339"
                              z3="0.21164"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.28892"
                              y3="-0.285942"
                              z3="0.447077"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.248933"
                              y3="-0.980908"
                              z3="-0.462252"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.975468"
                              y3="-1.487345"
                              z3="-0.36791"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.911036"
                              y3="-0.595836"
                              z3="-0.176409"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.130198"
                              y3="0.787197"
                              z3="-0.081512"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.451207"
                              y3="1.274316"
                              z3="-0.184688"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.4922"
                              y3="0.403699"
                              z3="-0.371714"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.782343"
                              y3="-2.550846"
                              z3="-0.435461"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.002658"
                              y3="1.631932"
                              z3="0.112968"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.624731"
                              y3="2.341681"
                              z3="-0.114452"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.505753"
                              y3="0.775329"
                              z3="-0.451725"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.254024"
                              y3="1.12187"
                              z3="0.215258"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420986"
                              y3="-0.276378"
                              z3="0.126695"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.157606"
                              y3="2.702763"
                              z3="0.182883"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.119998"
                              y3="1.750633"
                              z3="0.373852"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.38424"
                              y3="-1.066462"
                              z3="-0.078871"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.545754"
                              y3="-2.082819"
                              z3="-0.117101"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.081002"
                              y3="-1.658568"
                              z3="-0.6097"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.575478"
                              y3="-3.874683"
                              z3="-0.210618"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.785387"
                              y3="-4.406605"
                              z3="0.561288"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.900151"
                              y3="-4.36919"
                              z3="-0.967565"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.987604"
                              y3="-0.568174"
                              z3="3.0349"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.881711"
                              y3="-0.59224"
                              z3="4.178014"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.747473"
                              y3="-0.622477"
                              z3="5.632106"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.517192"
                              y3="0.001733"
                              z3="6.085533"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.858844"
                              y3="-1.645414"
                              z3="5.991085"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.234334"
                              y3="-0.246347"
                              z3="5.918958"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.584057"
                              y3="-0.897523"
                              z3="0.210867"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.289422"
                              y3="-0.286093"
                              z3="0.445847"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.24934"
                              y3="-0.980769"
                              z3="-0.46454"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.975939"
                              y3="-1.487215"
                              z3="-0.369377"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.911635"
                              y3="-0.595727"
                              z3="-0.177058"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.130864"
                              y3="0.787311"
                              z3="-0.082206"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.451806"
                              y3="1.274429"
                              z3="-0.186228"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.492671"
                              y3="0.403827"
                              z3="-0.374033"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.782771"
                              y3="-2.550711"
                              z3="-0.436893"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.003458"
                              y3="1.632053"
                              z3="0.11309"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.625385"
                              y3="2.341786"
                              z3="-0.116011"/>
                        <atom elementType="H"
                              id="a10"
                              x3="4.506172"
                              y3="0.775461"
                              z3="-0.454687"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.253149"
                              y3="1.121999"
                              z3="0.216175"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.420168"
                              y3="-0.276233"
                              z3="0.127594"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.158461"
                              y3="2.702878"
                              z3="0.182967"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.119005"
                              y3="1.750767"
                              z3="0.375375"/>
                        <atom elementType="N"
                              id="a15"
                              x3="-0.383555"
                              y3="-1.066339"
                              z3="-0.078669"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.545128"
                              y3="-2.082694"
                              z3="-0.1169"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.081308"
                              y3="-1.658418"
                              z3="-0.61262"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.574828"
                              y3="-3.874572"
                              z3="-0.209667"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.783933"
                              y3="-4.406119"
                              z3="0.562716"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.900375"
                              y3="-4.369411"
                              z3="-0.966022"/>
                        <atom elementType="N"
                              id="a21"
                              x3="-0.988379"
                              y3="-0.568407"
                              z3="3.035777"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-0.883404"
                              y3="-0.592639"
                              z3="4.178972"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.750271"
                              y3="-0.623001"
                              z3="5.633161"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.520445"
                              y3="0.001022"
                              z3="6.086079"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.861712"
                              y3="-1.645999"
                              z3="5.991939"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.231248"
                              y3="-0.246719"
                              z3="5.920802"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-2.583219"
                              y3="-0.897342"
                              z3="0.212323"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.288334"
                              y3="-0.285975"
                              z3="0.448213"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C11H13N2O2">
                        <atomArray count="11 13 2 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">192.1299</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.266545477330</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.281658851685</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.282325216922</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.284749119775</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.285088620791</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.286172102801</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.286424793431</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.286852906132</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287054068582</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287383624353</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287497195012</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287581915811</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287635461898</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287662514997</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287621341897</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287660599334</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287667726197</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287696821455</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287736195145</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287793600880</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287803446156</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287856681394</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287865371490</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287902031755</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.287971713521</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288066071538</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288126704371</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288163064600</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288208178641</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288212384192</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288236801123</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288243015469</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288249299067</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288252568602</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288254092460</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288254723236</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288255210557</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288255177526</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288255156866</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288255235272</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288256723938</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258464975</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258642026</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259006187</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259750352</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259691000</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260034667</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259875222</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259614275</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259353841</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259997886</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260422987</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260464777</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260580111</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260513904</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260427981</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260206824</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259998293</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259701200</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259419358</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259064410</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258708134</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258451521</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258754998</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259236635</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258686703</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258177061</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258230574</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258093900</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258548497</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258324468</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288257928568</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288257847808</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258884728</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259018120</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258614149</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258664692</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258314913</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258413486</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258084606</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288258726847</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259429839</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288259487422</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260106734</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260161726</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260178795</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260176903</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260194013</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260159181</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260139659</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260118875</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260106931</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288260118540</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288264927569</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288266193706</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288266998606</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288268755410</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269682682</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288270305705</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288270356784</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269922096</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269501878</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269704223</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269733585</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269706314</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269765683</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288269767207</scalar>
               </module>
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               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288366900238</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288385705642</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288394810906</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288399139936</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288402908381</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288408735008</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288417464836</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288430368847</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288435774908</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288442558260</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288451121679</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288455461732</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288459043024</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288461938120</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288465321087</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288474026743</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288481550373</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288488112066</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288496943095</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288503316736</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288503085228</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288504383448</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288505041149</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288506269251</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288506772610</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507134317</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507147031</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507154133</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507187635</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507292256</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507292533</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507362431</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C H C H H C C H H N H H O H H N C C H H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="28">0.037884 0.015138 -0.074483 -0.062744 0.038493 0.018124 0.024970 0.094075 0.033071 0.031782 -0.007921 -0.133993 0.046907 0.030338 0.454139 -0.095053 0.034437 0.413800 -0.103878 -0.104973 0.044021 -0.114077 0.059538 0.028805 0.028975 0.028989 0.334196 -0.100561</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C H C H H C C H H N H H O H H N C C H H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="28">6.0602 6.1611 5.8544 6.0165 6.1004 6.1188 0.8770 6.0524 0.8561 0.8449 6.1371 5.6926 0.8449 0.8668 6.9921 0.7953 0.8452 8.3950 0.7461 0.7468 7.1045 6.1551 6.1308 0.8641 0.8646 0.8636 8.2504 0.7633</array>
                     <array dataType="xsd:double" dictRef="o:za" size="28">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="28">-0.0602 -0.1611 0.1456 -0.0165 -0.1004 -0.1188 0.1230 -0.0524 0.1439 0.1551 -0.1371 0.3074 0.1551 0.1332 0.0079 0.2047 0.1548 -0.3950 0.2539 0.2532 -0.1045 -0.1551 -0.1308 0.1359 0.1354 0.1364 -0.2504 0.2367</array>
                     <array dataType="xsd:double" dictRef="o:va" size="28">4.0125 4.0000 3.8951 3.8916 3.9783 4.0330 1.0615 3.9916 1.0022 0.9950 3.9311 4.1032 0.9951 1.0053 3.3383 1.0893 0.9943 2.1365 1.0043 1.0041 3.1025 3.9426 3.8439 0.9972 0.9976 0.9972 2.2407 1.0147</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="28">4.0125 4.0000 3.8951 3.8916 3.9783 4.0330 1.0615 3.9916 1.0022 0.9950 3.9311 4.1032 0.9951 1.0053 3.3383 1.0893 0.9943 2.1365 1.0043 1.0041 3.1025 3.9426 3.8439 0.9972 0.9976 0.9972 2.2407 1.0147</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="28">0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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="28">1.6016 1.3209 0.9484 1.3133 0.9219 1.2970 1.1558 1.2616 1.2187 1.6270 0.9382 0.9508 1.5717 0.9379 1.3092 0.9522 1.3690 1.2277 0.8369 0.2007 0.9795 0.9783 3.0324 0.9072 0.9735 0.9717 0.9740 0.9753</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 5 0 16 1 2 1 6 2 3 2 14 3 4 3 7 4 5 4 8 5 9 7 10 7 12 10 11 10 13 11 14 11 26 14 15 15 17 17 18 17 19 20 21 21 22 22 23 22 24 22 25 26 27</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="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C H C H H C C H H N H H O H H N C C H H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="28">-0.060157 -0.161142 0.145566 -0.016457 -0.100356 -0.118757 0.123049 -0.052430 0.143892 0.155102 -0.137098 0.307394 0.155067 0.133167 0.007891 0.204745 0.154834 -0.394988 0.253880 0.253178 -0.104525 -0.155122 -0.130775 0.135867 0.135351 0.136440 -0.250357 0.236740</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="74">44.04 52.77 65.01 82.76 138.99 152.35 173.92 211.20 254.11 262.34 309.90 322.29 358.21 359.57 371.12 416.62 436.38 491.51 496.64 538.61 558.38 637.59 690.56 711.00 771.80 792.52 808.93 814.10 854.61 898.69 918.23 973.52 990.38 1008.07 1008.59 1022.31 1042.34 1057.81 1059.97 1151.69 1163.27 1184.29 1188.84 1198.02 1245.15 1304.56 1333.36 1350.79 1408.44 1423.38 1448.48 1454.05 1454.60 1525.09 1539.97 1603.26 1623.93 1672.66 1685.24 1718.12 2389.45 3212.71 3213.97 3217.57 3227.55 3237.92 3258.62 3262.68 3364.68 3364.82 3426.75 3849.44 3901.03 3961.66</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="74">0.000675 0.008744 0.000324 0.009450 0.015232 0.030066 0.002492 0.000570 0.002264 0.003527 0.002260 0.000658 0.000122 0.000094 0.000740 0.000255 0.001116 0.001117 0.003016 0.000684 0.000114 0.002222 0.001668 0.000225 0.000593 0.002649 0.000242 0.000159 0.003287 0.003894 0.000292 0.005703 0.001534 0.000114 0.000107 0.000179 0.000259 0.000104 0.000035 0.003980 0.004994 0.005684 0.000235 0.000063 0.001491 0.000189 0.001251 0.000040 0.001450 0.001061 0.000478 0.000562 0.000506 0.000116 0.000031 0.006979 0.001124 0.004393 0.001079 0.004558 0.000548 0.000004 0.000004 0.000022 0.000006 0.000025 0.000014 0.000001 0.000002 0.000002 0.024827 0.000764 0.003356 0.002145</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="74">-0.017198 0.016018 -0.011085 -0.015809 0.091886 0.007138 0.006532 0.015352 0.006766 0.096823 0.007785 0.003831 0.046176 -0.016841 -0.113208 0.083215 -0.048196 -0.144287 -0.015118 0.013259 0.045696 -0.022824 -0.000859 -0.006925 -0.003468 -0.039100 0.026890 -0.000639 -0.026436 -0.053174 0.005704 -0.018341 -0.043486 0.019857 -0.015191 -0.005753 0.001070 -0.008017 -0.007548 0.006948 0.001755 -0.006514 -0.006174 -0.006312 -0.025739 0.004931 -0.003144 -0.014844 -0.032813 -0.001840 -0.006009 0.009874 -0.025999 -0.018543 0.000056 -0.005045 0.054685 0.020296 -0.016467 0.000641 0.007535 0.003884 0.006499 0.043605 0.017630 0.003198 -0.040333 -0.004760 -0.004329 0.009707 0.004394 -0.010559 0.000226 -0.000739 -0.024340 0.005549 0.003181 -0.051065 0.006415 0.002331 0.013963 -0.000169 0.011604 0.004952 -0.008005 -0.003772 -0.056643 -0.057039 -0.024558 -0.006139 0.000864 0.000064 -0.017057 0.003713 -0.010108 -0.074750 0.034744 -0.002514 0.017908 -0.010580 -0.001419 0.000625 -0.001112 0.010251 -0.001007 -0.000735 -0.001836 -0.013218 -0.000749 0.000523 0.016076 -0.009351 0.003870 -0.001127 0.000439 -0.001449 -0.005744 0.062496 0.007437 0.004398 0.063023 0.031863 0.002650 0.070771 0.025889 0.002264 0.015235 -0.000008 -0.001759 0.001601 0.006510 0.004257 0.038426 0.003397 0.001632 0.013423 0.002545 0.001394 0.031263 -0.016496 0.001182 -0.002450 -0.002477 -0.005252 0.034417 0.015960 -0.003241 -0.029754 -0.013169 0.001553 -0.017339 0.013270 0.001226 -0.023151 -0.005088 0.000061 0.004335 -0.022030 0.001462 -0.002817 0.009877 -0.003307 -0.002196 -0.004768 -0.001985 0.057958 0.060112 -0.002582 -0.029754 0.015433 -0.000791 -0.063028 -0.020415 -0.001789 0.005583 -0.032159 0.003678 -0.063821 0.022011 -0.000447 -0.000562 0.001044 0.023370 -0.000579 0.001792 0.000360 -0.001349 -0.001565 -0.000278 -0.001005 -0.004590 -0.000236 0.000253 -0.002391 0.000383 -0.004542 -0.002111 0.000215 0.000696 -0.003621 -0.000386 0.000074 0.000068 -0.001020 -0.001313 0.000399 -0.000115 -0.000347 -0.001468 0.000092 -0.030543 -0.154511 -0.004524 0.008687 0.026230 -0.000397 0.055304 -0.010897 0.013361 -0.001461 -0.005713 -0.045933</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="647">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646</array>
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                     <array dataType="xsd:double"
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C11H13N2O2">
                  <atomArray count="11 13 2 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1299</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8NO.C2H3N.H2O/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-3;/h1-6,10-11H;1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,15,27;23,22,21;18/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2.2,3.1;/rA:28C3C3C3C3C3C3HC3HHC3C3HHNHHOHHN1C2CHHHOH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;;s18;s18;;s21;s22;s23;s23;s23;s12;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-687.21015255</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">949.91969726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1637.12984981</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-2802.56804063</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1165.43819082</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1371.40073801</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">684.19058546</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00441334</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">53.999996010038</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">53.999996010038</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">107.999992020076</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-61.736942687518</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.512350267652</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-66.249292955170</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">205.24</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-687.02759124</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-687.02664703</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-687.02664703</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05466400</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-687.08131103</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.18523444</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="647">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="647">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="647"
                            units="nonsi:electronvolt">-528.3689 -526.8804 -397.8103 -395.0146 -287.1822 -284.9081 -284.3458 -283.8433 -283.7557 -283.6770 -283.4683 -283.2872 -283.2835 -283.2158 -283.0199 -37.8179 -35.1302 -34.5194 -31.3816 -30.8989 -29.9815 -28.1008 -27.7063 -27.4318 -25.3776 -25.2340 -24.2869 -22.8566 -22.0095 -21.7623 -21.5722 -20.5417 -20.1323 -20.0473 -19.7636 -19.2463 -18.7453 -18.4295 -18.3908 -18.3890 -18.0121 -17.8816 -17.7395 -17.1077 -16.2494 -16.2065 -15.8606 -15.7894 -15.6936 -15.3203 -14.9539 -14.9202 -12.7931 -12.6468 -3.5520 -2.0450 -1.2866 -0.7328 -0.4580 0.2440 0.3811 0.4084 0.5356 1.0129 1.1903 1.4630 1.5402 1.5810 2.0987 2.4817 2.5976 2.7289 2.7369 2.9919 3.1527 3.3738 3.4423 3.5515 3.7072 4.2574 4.4542 4.5864 4.8672 4.9883 5.1904 5.3350 5.4433 5.5680 5.6540 5.8690 6.0668 6.2284 6.4126 6.4637 6.6806 7.0174 7.2766 7.4346 7.5988 7.7855 8.0178 8.0708 8.3926 8.5425 8.6238 8.9219 9.0870 9.2274 9.6677 9.8723 9.9270 10.2391 10.2731 10.4114 10.5346 10.7636 10.7984 10.8672 10.8956 11.3272 11.5961 11.7587 11.7971 11.9633 12.0384 12.1787 12.3291 12.5271 12.6213 13.0060 13.2623 13.2832 13.4450 13.7339 13.8457 14.0262 14.2311 14.5469 14.7108 14.9319 15.2603 15.5160 15.5324 16.0757 16.5643 16.7168 16.9120 17.0094 17.2037 17.2537 17.4233 17.6303 17.7237 17.9120 18.0271 18.2416 18.3806 18.5665 18.6897 18.8555 19.0084 19.0881 19.7081 19.9117 20.1209 20.2402 20.6794 21.0521 21.1719 21.3656 21.5223 21.9278 22.2009 22.2225 22.6181 22.7054 23.1969 23.3271 24.0348 24.1362 24.2635 24.4615 24.8422 25.1685 25.1962 25.4353 25.5879 26.1031 26.2408 26.6036 26.7101 26.9011 26.9222 27.4241 27.7310 27.8554 27.9769 28.3058 28.3995 28.8280 28.9657 29.5207 29.8643 30.0810 30.3583 30.6822 30.7933 31.2450 31.4323 31.7651 31.8394 32.0778 32.2442 32.5934 32.7792 32.9228 32.9795 33.2764 33.7342 33.7984 33.9859 34.1251 34.3044 34.7147 35.3336 35.5470 35.7263 35.8959 36.1054 36.2233 36.3315 36.6714 36.7660 37.1398 37.8335 38.0830 38.1456 38.3623 38.4045 38.6870 38.7607 38.8373 39.1811 39.2861 39.3561 39.7901 39.8135 40.2719 40.5479 40.6347 40.9254 41.5964 41.6709 42.3971 42.6758 42.9899 43.4811 43.8619 43.9425 44.2293 44.6008 44.7605 44.9597 45.2949 45.5520 45.7349 46.1284 46.5221 46.6169 46.9815 47.1464 47.2643 47.7648 47.8209 48.4192 48.5681 48.8226 49.3879 49.9259 50.1652 50.5748 50.7905 51.4345 51.7672 52.3814 52.5596 53.3881 53.6237 53.7976 54.0710 54.4913 54.8188 55.0966 55.4454 55.9470 56.6651 57.5869 57.8571 58.2011 58.3548 58.5310 59.0363 59.8508 60.7277 61.0691 61.8912 62.0936 62.2168 62.3652 62.6580 63.0957 63.5010 64.1185 64.4439 64.6481 65.4652 65.8356 66.5837 66.6538 66.6701 66.8411 67.6401 67.9324 68.2751 68.3508 69.0212 69.5958 69.8966 70.2164 70.7984 71.0565 71.2849 71.9399 72.1455 72.6800 72.7912 72.8350 73.2668 73.4248 73.5541 74.0217 74.3655 74.3947 75.3772 75.5549 75.7502 75.8594 76.1205 76.3644 76.4571 76.6556 76.9702 77.2552 77.3522 77.6220 78.2269 78.2618 78.5666 78.8184 79.0496 79.2423 79.3395 79.7737 80.1277 80.6224 80.9546 81.0680 81.2431 81.3384 81.4050 81.6299 81.7196 81.9263 82.3198 82.7054 82.7895 83.1285 83.4359 83.5848 83.6545 83.9710 84.4771 84.8247 84.9642 85.1302 85.2977 85.7539 85.8482 85.9439 86.0408 86.1979 86.3754 86.5333 86.7134 87.0776 87.2555 87.3972 87.6534 87.8272 87.9391 88.0495 88.2770 88.5734 89.0385 89.2178 89.3590 89.4400 89.7232 89.8306 89.9599 90.2041 90.8028 90.9030 90.9439 91.1509 91.4620 91.7984 91.9357 92.1627 92.3545 92.7099 92.9148 93.1059 93.4518 93.5410 93.6920 93.7542 94.3746 94.5618 94.7739 94.9014 95.1091 95.2307 95.4133 95.6811 95.9975 96.1760 96.3976 96.9822 97.6518 97.8451 98.3094 98.4422 98.5416 98.8537 99.5619 99.6207 99.7676 100.0862 100.4944 100.7811 101.1662 101.3015 101.5831 102.3415 102.6870 102.9915 103.4038 103.6433 103.7545 104.1248 104.4211 104.6358 104.6793 104.7261 104.8079 104.9770 105.2372 105.7211 106.0396 106.1547 106.3395 106.4416 106.7726 106.8835 107.6128 108.0304 108.1093 108.2848 108.5142 108.7477 108.8901 109.1153 109.3365 110.2038 110.3441 110.3485 110.5342 110.6239 110.9508 111.1112 111.1987 111.6595 112.2211 112.4081 113.1322 113.4156 113.5583 113.9280 114.1269 114.4551 114.7072 114.8957 115.1589 115.3332 115.4928 116.0277 116.5361 116.8355 117.1010 117.3503 117.4717 117.8866 117.9666 118.2850 118.9961 119.2697 119.6041 120.5492 120.9920 121.1042 121.6066 122.2448 123.0880 123.4557 124.3569 124.4475 124.7333 124.8967 125.4584 125.5823 125.7759 125.9170 126.2519 126.5759 126.8073 127.6833 127.7467 127.7860 128.3419 128.5712 128.5899 129.2840 129.4245 129.5928 129.9114 130.0151 130.3517 131.3346 131.6118 131.7331 132.5057 132.8785 133.7671 134.7144 134.8843 135.4231 136.1069 136.4276 136.8176 137.4013 138.8118 139.4536 139.6929 140.0439 140.5350 140.6269 140.7461 141.0422 141.2766 141.9767 142.2543 142.9217 143.0109 143.0761 144.0657 144.0702 144.3984 145.4793 145.7241 146.2145 146.5466 147.6422 148.3691 148.9645 149.2714 149.4816 150.4388 151.8275 152.1051 152.1484 152.1647 152.4766 153.4000 154.0358 155.9040 156.3214 156.7355 157.0159 157.3244 157.3524 160.8380 161.5432 162.2654 164.4477 165.6308 166.2940 167.4605 168.9489 170.2601 171.9932 173.9720 174.3579 175.3477 176.7269 177.9325 178.3473 178.5745 180.5439 183.0396 183.2388 184.9522 185.7699 186.4483 188.5273 190.9673 192.7996 199.6596 200.3207 203.6580 204.3350 207.6218 618.7028 627.7949 629.4036 629.6958 632.4841 633.9518 634.2675 638.4311 642.0419 643.3767 655.4290 879.7504 900.6515 1190.5583 1198.8034</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="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C H C H H C C H H N H H O H H N C C H H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="28">-0.057288 -0.177057 0.150013 -0.043103 -0.088511 -0.128729 0.129931 -0.054883 0.144008 0.154652 -0.114918 0.360024 0.152081 0.122994 -0.046841 0.220374 0.155405 -0.413543 0.249636 0.249433 -0.084704 -0.190166 -0.102707 0.134188 0.132871 0.133367 -0.231860 0.245336</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C H C H H C C H H N H H O H H N C C H H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="28">0.035799 0.014127 -0.071204 -0.064357 0.038604 0.015979 0.026446 0.092066 0.033555 0.031715 -0.001813 -0.219673 0.046793 0.031573 0.441853 -0.026733 0.034557 0.352218 -0.108089 -0.108237 0.031110 -0.141147 0.027448 0.044007 0.043633 0.043615 0.427685 -0.071529</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C H C H H C C H H N H H O H H N C C H H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="28">6.0573 6.1771 5.8500 6.0431 6.0885 6.1287 0.8701 6.0549 0.8560 0.8453 6.1149 5.6400 0.8479 0.8770 7.0468 0.7796 0.8446 8.4135 0.7504 0.7506 7.0847 6.1902 6.1027 0.8658 0.8671 0.8666 8.2319 0.7547</array>
                     <array dataType="xsd:double" dictRef="o:za" size="28">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="28">-0.0573 -0.1771 0.1500 -0.0431 -0.0885 -0.1287 0.1299 -0.0549 0.1440 0.1547 -0.1149 0.3600 0.1521 0.1230 -0.0468 0.2204 0.1554 -0.4135 0.2496 0.2494 -0.0847 -0.1902 -0.1027 0.1342 0.1329 0.1334 -0.2319 0.2453</array>
                     <array dataType="xsd:double" dictRef="o:va" size="28">4.0173 3.9961 3.9052 3.9078 3.9646 4.0436 1.0501 3.9982 1.0017 0.9956 3.9413 4.1065 0.9960 1.0076 3.3487 1.0656 0.9942 2.1103 1.0071 1.0068 3.1308 3.9700 3.8416 0.9965 0.9966 0.9964 2.2999 1.0108</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="28">4.0173 3.9961 3.9052 3.9078 3.9646 4.0436 1.0501 3.9982 1.0017 0.9956 3.9413 4.1065 0.9960 1.0076 3.3487 1.0656 0.9942 2.1103 1.0071 1.0068 3.1308 3.9700 3.8416 0.9965 0.9966 0.9964 2.2999 1.0108</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="28">-0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -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="28">1.5803 1.3485 0.9477 1.3245 0.9246 1.3212 1.1296 1.2802 1.1763 1.6004 0.9383 0.9519 1.6321 0.9376 1.2551 0.9503 1.3551 1.2838 0.8573 0.1554 0.9845 0.9839 3.0391 0.9227 0.9668 0.9665 0.9689 0.9680</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 5 0 16 1 2 1 6 2 3 2 14 3 4 3 7 4 5 4 8 5 9 7 10 7 12 10 11 10 13 11 14 11 26 14 15 15 17 17 18 17 19 20 21 21 22 22 23 22 24 22 25 26 27</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.054542711</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-687.288507346426</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.68102 -1.65554 -0.97451 -3.13050 2.66152 -0.46898 6.18185 -5.50080 0.68104</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.27806</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.24857</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">205.24</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-687.28850735</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.22594297</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01271678</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">-687.04701506</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01554932</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.22594297</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.24149229</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-687.04701506</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-687.04607085</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
