<?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">5.0.4</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">5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">H C C H C H C H C H C H O N O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="17">1 2 2 1 2 1 2 1 2 1 2 1 3 4 3 1 1</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.964727"
                        y3="-0.666272"
                        z3="2.281428"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.597168"
                        y3="-0.375437"
                        z3="1.305211"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.705008"
                        y3="0.093368"
                        z3="1.158271"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.352075"
                        y3="0.17089"
                        z3="2.024142"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.206026"
                        y3="0.424093"
                        z3="-0.107227"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.234352"
                        y3="0.750377"
                        z3="-0.206911"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.395554"
                        y3="0.320305"
                        z3="-1.225676"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.78178"
                        y3="0.559345"
                        z3="-2.208931"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.931028"
                        y3="-0.086073"
                        z3="-1.073427"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.580737"
                        y3="-0.157274"
                        z3="-1.938039"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.423035"
                        y3="-0.451727"
                        z3="0.19364"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.444614"
                        y3="-0.800417"
                        z3="0.288644"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.772663"
                        y3="2.508974"
                        z3="0.57631"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.513568"
                        y3="2.100779"
                        z3="-0.092581"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.731363"
                        y3="3.339571"
                        z3="-0.152973"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.918801"
                        y3="4.190713"
                        z3="-0.558561"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.40803"
                        y3="3.239695"
                        z3="0.52321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="C6H8NO2">
                  <atomArray count="6 8 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.06969999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9647,-.6663,2.2814;.5972,-.3754,1.3052;-.705,.0934,1.1583;-1.3521,.1709,2.0241;-1.206,.4241,-.1072;-2.2344,.7504,-.2069;-.3956,.3203,-1.2257;-.7818,.5593,-2.2089;.931,-.0861,-1.0734;1.5807,-.1573,-1.938;1.423,-.4517,.1936;2.4446,-.8004,.2886;.7727,2.509,.5763;1.5136,2.1008,-.0926;3.7314,3.3396,-.153;3.9188,4.1907,-.5586;4.408,3.2397,.5232;</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">529</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">B-r-S_1_1_a_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">66</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">391</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">420.6707781592 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">off</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">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">9.134e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.022 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">0.011 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.034 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">529</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">B-r-S_1_1_a_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">66</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">391</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">430.8201958187 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">off</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">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8.892e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.022 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">0.011 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.034 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="8">UKS wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 VeryTightOpt defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 400</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Recalc_Hess 50</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.957065"
                              y3="-0.680925"
                              z3="2.280711"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.591113"
                              y3="-0.387689"
                              z3="1.304365"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.706243"
                              y3="0.096423"
                              z3="1.161261"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.349146"
                              y3="0.183006"
                              z3="2.029359"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.206686"
                              y3="0.431061"
                              z3="-0.103161"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.231265"
                              y3="0.769353"
                              z3="-0.201328"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.400415"
                              y3="0.315092"
                              z3="-1.223909"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.786617"
                              y3="0.557182"
                              z3="-2.206532"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.923011"
                              y3="-0.103147"
                              z3="-1.075162"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.569272"
                              y3="-0.182774"
                              z3="-1.941681"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.4141"
                              y3="-0.473229"
                              z3="0.191249"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.431687"
                              y3="-0.833459"
                              z3="0.285811"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.80393"
                              y3="2.50442"
                              z3="0.551796"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.5405"
                              y3="2.093402"
                              z3="-0.12028"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.732471"
                              y3="3.369652"
                              z3="-0.127399"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.900586"
                              y3="4.216844"
                              z3="-0.54996"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.427575"
                              y3="3.285698"
                              z3="0.53139"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9571,-.6809,2.2807;.5911,-.3877,1.3044;-.7062,.0964,1.1613;-1.3491,.183,2.0294;-1.2067,.4311,-.1032;-2.2313,.7694,-.2013;-.4004,.3151,-1.2239;-.7866,.5572,-2.2065;.923,-.1031,-1.0752;1.5693,-.1828,-1.9417;1.4141,-.4732,.1912;2.4317,-.8335,.2858;.8039,2.5044,.5518;1.5405,2.0934,-.1203;3.7325,3.3697,-.1274;3.9006,4.2168,-.55;4.4276,3.2857,.5314;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.956821"
                              y3="-0.687742"
                              z3="2.278833"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.589956"
                              y3="-0.393552"
                              z3="1.303132"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.702727"
                              y3="0.103913"
                              z3="1.163993"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.340784"
                              y3="0.200137"
                              z3="2.034656"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.205273"
                              y3="0.439031"
                              z3="-0.099278"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.226708"
                              y3="0.787408"
                              z3="-0.194796"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.404998"
                              y3="0.31028"
                              z3="-1.222729"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.792587"
                              y3="0.552879"
                              z3="-2.204706"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.915005"
                              y3="-0.119921"
                              z3="-1.078244"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.556175"
                              y3="-0.209958"
                              z3="-1.947494"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.40735"
                              y3="-0.491571"
                              z3="0.186925"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.421178"
                              y3="-0.863104"
                              z3="0.278654"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.833055"
                              y3="2.499737"
                              z3="0.526791"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.561734"
                              y3="2.082898"
                              z3="-0.149811"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.72562"
                              y3="3.394374"
                              z3="-0.099588"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.885401"
                              y3="4.234723"
                              z3="-0.538742"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.431721"
                              y3="3.32138"
                              z3="0.548934"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9568,-.6877,2.2788;.59,-.3936,1.3031;-.7027,.1039,1.164;-1.3408,.2001,2.0347;-1.2053,.439,-.0993;-2.2267,.7874,-.1948;-.405,.3103,-1.2227;-.7926,.5529,-2.2047;.915,-.1199,-1.0782;1.5562,-.21,-1.9475;1.4074,-.4916,.1869;2.4212,-.8631,.2787;.8331,2.4997,.5268;1.5617,2.0829,-.1498;3.7256,3.3944,-.0996;3.8854,4.2347,-.5387;4.4317,3.3214,.5489;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.961015"
                              y3="-0.689043"
                              z3="2.276746"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.591853"
                              y3="-0.395731"
                              z3="1.301649"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.697031"
                              y3="0.112895"
                              z3="1.166679"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.329578"
                              y3="0.219005"
                              z3="2.040217"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.203232"
                              y3="0.446476"
                              z3="-0.095621"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.221962"
                              y3="0.803531"
                              z3="-0.187812"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.409571"
                              y3="0.305612"
                              z3="-1.222292"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.799481"
                              y3="0.547457"
                              z3="-2.203557"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.907586"
                              y3="-0.135297"
                              z3="-1.082376"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.543236"
                              y3="-0.235486"
                              z3="-1.9546"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.402659"
                              y3="-0.506626"
                              z3="0.181816"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.413288"
                              y3="-0.887711"
                              z3="0.270154"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.85816"
                              y3="2.494936"
                              z3="0.502715"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.578111"
                              y3="2.07246"
                              z3="-0.179754"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.714504"
                              y3="3.414625"
                              z3="-0.071479"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.875059"
                              y3="4.245916"
                              z3="-0.527173"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.426325"
                              y3="3.347892"
                              z3="0.571218"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.961,-.689,2.2767;.5919,-.3957,1.3016;-.697,.1129,1.1667;-1.3296,.219,2.0402;-1.2032,.4465,-.0956;-2.222,.8035,-.1878;-.4096,.3056,-1.2223;-.7995,.5475,-2.2036;.9076,-.1353,-1.0824;1.5432,-.2355,-1.9546;1.4027,-.5066,.1818;2.4133,-.8877,.2702;.8582,2.4949,.5027;1.5781,2.0725,-.1798;3.7145,3.4146,-.0715;3.8751,4.2459,-.5272;4.4263,3.3479,.5712;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.967581"
                              y3="-0.687145"
                              z3="2.27438"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.595518"
                              y3="-0.395623"
                              z3="1.299854"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.690014"
                              y3="0.122729"
                              z3="1.169126"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.316797"
                              y3="0.238466"
                              z3="2.045599"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.200673"
                              y3="0.453626"
                              z3="-0.092184"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.217055"
                              y3="0.818175"
                              z3="-0.180787"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.414054"
                              y3="0.301031"
                              z3="-1.222174"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.806957"
                              y3="0.541151"
                              z3="-2.202681"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.900647"
                              y3="-0.149438"
                              z3="-1.086894"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.530517"
                              y3="-0.259507"
                              z3="-1.962142"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.399247"
                              y3="-0.51922"
                              z3="0.176336"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.407002"
                              y3="-0.908702"
                              z3="0.26112"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.880404"
                              y3="2.489845"
                              z3="0.479717"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.591264"
                              y3="2.062433"
                              z3="-0.209127"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.700832"
                              y3="3.432009"
                              z3="-0.043605"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.867774"
                              y3="4.252697"
                              z3="-0.515836"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.415703"
                              y3="3.368383"
                              z3="0.595828"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9676,-.6871,2.2744;.5955,-.3956,1.2999;-.69,.1227,1.1691;-1.3168,.2385,2.0456;-1.2007,.4536,-.0922;-2.2171,.8182,-.1808;-.4141,.301,-1.2222;-.807,.5412,-2.2027;.9006,-.1494,-1.0869;1.5305,-.2595,-1.9621;1.3992,-.5192,.1763;2.407,-.9087,.2611;.8804,2.4898,.4797;1.5913,2.0624,-.2091;3.7008,3.432,-.0436;3.8678,4.2527,-.5158;4.4157,3.3684,.5958;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.975564"
                              y3="-0.683244"
                              z3="2.271911"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.600243"
                              y3="-0.394157"
                              z3="1.297914"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.682423"
                              y3="0.132681"
                              z3="1.171384"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.303357"
                              y3="0.257627"
                              z3="2.050758"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.198062"
                              y3="0.460177"
                              z3="-0.088986"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.212399"
                              y3="0.831202"
                              z3="-0.173984"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.418596"
                              y3="0.296487"
                              z3="-1.222249"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.814852"
                              y3="0.534274"
                              z3="-2.201984"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.894165"
                              y3="-0.162274"
                              z3="-1.091492"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.518257"
                              y3="-0.281619"
                              z3="-1.969692"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.396789"
                              y3="-0.529778"
                              z3="0.170811"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.402023"
                              y3="-0.926485"
                              z3="0.252089"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.899682"
                              y3="2.484561"
                              z3="0.457802"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.601683"
                              y3="2.053406"
                              z3="-0.237719"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.686105"
                              y3="3.447507"
                              z3="-0.016163"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.863492"
                              y3="4.255965"
                              z3="-0.505223"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.402622"
                              y3="3.38458"
                              z3="0.621354"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9756,-.6832,2.2719;.6002,-.3942,1.2979;-.6824,.1327,1.1714;-1.3034,.2576,2.0508;-1.1981,.4602,-.089;-2.2124,.8312,-.174;-.4186,.2965,-1.2222;-.8149,.5343,-2.202;.8942,-.1623,-1.0915;1.5183,-.2816,-1.9697;1.3968,-.5298,.1708;2.402,-.9265,.2521;.8997,2.4846,.4578;1.6017,2.0534,-.2377;3.6861,3.4475,-.0162;3.8635,4.256,-.5052;4.4026,3.3846,.6214;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.984999"
                              y3="-0.677265"
                              z3="2.269185"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.606024"
                              y3="-0.39118"
                              z3="1.295725"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.674005"
                              y3="0.143155"
                              z3="1.173372"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.288991"
                              y3="0.27712"
                              z3="2.055602"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.195089"
                              y3="0.466395"
                              z3="-0.085901"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.207653"
                              y3="0.843039"
                              z3="-0.167155"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.422969"
                              y3="0.291868"
                              z3="-1.222417"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.823021"
                              y3="0.526647"
                              z3="-2.201338"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.887901"
                              y3="-0.174206"
                              z3="-1.096268"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.506043"
                              y3="-0.302603"
                              z3="-1.977394"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.395094"
                              y3="-0.538634"
                              z3="0.165019"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.398059"
                              y3="-0.941763"
                              z3="0.242699"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.916775"
                              y3="2.479054"
                              z3="0.43673"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.609892"
                              y3="2.044815"
                              z3="-0.265554"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.669806"
                              y3="3.461383"
                              z3="0.010739"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.861862"
                              y3="4.256309"
                              z3="-0.494658"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.386214"
                              y3="3.396775"
                              z3="0.648143"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.985,-.6773,2.2692;.606,-.3912,1.2957;-.674,.1432,1.1734;-1.289,.2771,2.0556;-1.1951,.4664,-.0859;-2.2077,.843,-.1672;-.423,.2919,-1.2224;-.823,.5266,-2.2013;.8879,-.1742,-1.0963;1.506,-.3026,-1.9774;1.3951,-.5386,.165;2.3981,-.9418,.2427;.9168,2.4791,.4367;1.6099,2.0448,-.2656;3.6698,3.4614,.0107;3.8619,4.2563,-.4947;4.3862,3.3968,.6481;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.994324"
                              y3="-0.671371"
                              z3="2.266712"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.611815"
                              y3="-0.388417"
                              z3="1.293719"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.666261"
                              y3="0.152528"
                              z3="1.175315"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.275498"
                              y3="0.294742"
                              z3="2.060249"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.192843"
                              y3="0.471691"
                              z3="-0.083174"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.203831"
                              y3="0.853225"
                              z3="-0.161073"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.427702"
                              y3="0.287536"
                              z3="-1.222627"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.831386"
                              y3="0.519411"
                              z3="-2.200756"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.882337"
                              y3="-0.184748"
                              z3="-1.100573"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.495005"
                              y3="-0.321092"
                              z3="-1.9844"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.393969"
                              y3="-0.5463"
                              z3="0.159838"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.395001"
                              y3="-0.95477"
                              z3="0.234306"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.931024"
                              y3="2.473734"
                              z3="0.416762"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.616189"
                              y3="2.038068"
                              z3="-0.292495"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.654875"
                              y3="3.474858"
                              z3="0.036895"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.862317"
                              y3="4.254328"
                              z3="-0.485786"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.371604"
                              y3="3.407487"
                              z3="0.673618"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9943,-.6714,2.2667;.6118,-.3884,1.2937;-.6663,.1525,1.1753;-1.2755,.2947,2.0602;-1.1928,.4717,-.0832;-2.2038,.8532,-.1611;-.4277,.2875,-1.2226;-.8314,.5194,-2.2008;.8823,-.1847,-1.1006;1.495,-.3211,-1.9844;1.394,-.5463,.1598;2.395,-.9548,.2343;.931,2.4737,.4168;1.6162,2.0381,-.2925;3.6549,3.4749,.0369;3.8623,4.2543,-.4858;4.3716,3.4075,.6736;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.005932"
                              y3="-0.662064"
                              z3="2.263024"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.619089"
                              y3="-0.382693"
                              z3="1.290735"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.655733"
                              y3="0.164735"
                              z3="1.17657"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.258757"
                              y3="0.316149"
                              z3="2.064237"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.188257"
                              y3="0.478105"
                              z3="-0.079932"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.197763"
                              y3="0.86438"
                              z3="-0.153511"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.430787"
                              y3="0.282533"
                              z3="-1.222655"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.839016"
                              y3="0.51023"
                              z3="-2.199869"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.87575"
                              y3="-0.196004"
                              z3="-1.105717"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.481767"
                              y3="-0.341883"
                              z3="-1.992362"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.392747"
                              y3="-0.553109"
                              z3="0.153115"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.391541"
                              y3="-0.967696"
                              z3="0.223558"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.946517"
                              y3="2.46756"
                              z3="0.396637"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.622163"
                              y3="2.028869"
                              z3="-0.318396"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.63459"
                              y3="3.486894"
                              z3="0.06224"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.863925"
                              y3="4.251606"
                              z3="-0.473846"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.347232"
                              y3="3.413298"
                              z3="0.702702"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0059,-.6621,2.263;.6191,-.3827,1.2907;-.6557,.1647,1.1766;-1.2588,.3161,2.0642;-1.1883,.4781,-.0799;-2.1978,.8644,-.1535;-.4308,.2825,-1.2227;-.839,.5102,-2.1999;.8758,-.196,-1.1057;1.4818,-.3419,-1.9924;1.3927,-.5531,.1531;2.3915,-.9677,.2236;.9465,2.4676,.3966;1.6222,2.0289,-.3184;3.6346,3.4869,.0622;3.8639,4.2516,-.4738;4.3472,3.4133,.7027;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.015477"
                              y3="-0.655491"
                              z3="2.261704"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.625346"
                              y3="-0.379864"
                              z3="1.289649"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.649748"
                              y3="0.171756"
                              z3="1.1786"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.247836"
                              y3="0.329552"
                              z3="2.068501"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.187983"
                              y3="0.481073"
                              z3="-0.078114"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.19658"
                              y3="0.870146"
                              z3="-0.149246"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.436881"
                              y3="0.279043"
                              z3="-1.223216"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.848712"
                              y3="0.503906"
                              z3="-2.19959"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.872273"
                              y3="-0.203407"
                              z3="-1.109434"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.474016"
                              y3="-0.354762"
                              z3="-1.998518"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.393818"
                              y3="-0.557771"
                              z3="0.149411"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.391734"
                              y3="-0.974964"
                              z3="0.217526"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.95368"
                              y3="2.46357"
                              z3="0.37998"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.62341"
                              y3="2.026136"
                              z3="-0.344155"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.62316"
                              y3="3.497959"
                              z3="0.085121"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.869929"
                              y3="4.244405"
                              z3="-0.467095"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.335835"
                              y3="3.419624"
                              z3="0.725406"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0155,-.6555,2.2617;.6253,-.3799,1.2896;-.6497,.1718,1.1786;-1.2478,.3296,2.0685;-1.188,.4811,-.0781;-2.1966,.8701,-.1492;-.4369,.279,-1.2232;-.8487,.5039,-2.1996;.8723,-.2034,-1.1094;1.474,-.3548,-1.9985;1.3938,-.5578,.1494;2.3917,-.975,.2175;.9537,2.4636,.38;1.6234,2.0261,-.3442;3.6232,3.498,.0851;3.8699,4.2444,-.4671;4.3358,3.4196,.7254;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.020203"
                              y3="-0.655268"
                              z3="2.258893"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.628112"
                              y3="-0.380406"
                              z3="1.287399"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.6438"
                              y3="0.178324"
                              z3="1.179588"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.237089"
                              y3="0.342755"
                              z3="2.071515"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.185242"
                              y3="0.486081"
                              z3="-0.075664"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.191937"
                              y3="0.88046"
                              z3="-0.144357"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.438948"
                              y3="0.276062"
                              z3="-1.222258"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.852576"
                              y3="0.500011"
                              z3="-2.198091"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.867154"
                              y3="-0.21201"
                              z3="-1.111262"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.464408"
                              y3="-0.369776"
                              z3="-2.001959"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.390608"
                              y3="-0.566276"
                              z3="0.145652"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.385999"
                              y3="-0.989516"
                              z3="0.21127"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.96736"
                              y3="2.457432"
                              z3="0.362857"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.630613"
                              y3="2.02094"
                              z3="-0.364616"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.609631"
                              y3="3.515296"
                              z3="0.108381"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.869027"
                              y3="4.24296"
                              z3="-0.463481"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.327417"
                              y3="3.433843"
                              z3="0.742662"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0202,-.6553,2.2589;.6281,-.3804,1.2874;-.6438,.1783,1.1796;-1.2371,.3428,2.0715;-1.1852,.4861,-.0757;-2.1919,.8805,-.1444;-.4389,.2761,-1.2223;-.8526,.5,-2.1981;.8672,-.212,-1.1113;1.4644,-.3698,-2.002;1.3906,-.5663,.1457;2.386,-.9895,.2113;.9674,2.4574,.3629;1.6306,2.0209,-.3646;3.6096,3.5153,.1084;3.869,4.243,-.4635;4.3274,3.4338,.7427;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.038798"
                              y3="-0.635079"
                              z3="2.255413"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.640587"
                              y3="-0.366719"
                              z3="1.284656"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.628725"
                              y3="0.194586"
                              z3="1.180554"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.215701"
                              y3="0.368421"
                              z3="2.074875"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.178467"
                              y3="0.492503"
                              z3="-0.072198"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.184853"
                              y3="0.888639"
                              z3="-0.135067"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.44109"
                              y3="0.271295"
                              z3="-1.223402"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.861675"
                              y3="0.488271"
                              z3="-2.197798"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.861847"
                              y3="-0.22102"
                              z3="-1.118862"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.451419"
                              y3="-0.388878"
                              z3="-2.012704"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.3939"
                              y3="-0.566952"
                              z3="0.137706"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.388156"
                              y3="-0.99411"
                              z3="0.198641"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.977654"
                              y3="2.452749"
                              z3="0.345411"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.6292"
                              y3="2.011588"
                              z3="-0.391893"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.583201"
                              y3="3.513746"
                              z3="0.125638"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.87554"
                              y3="4.231797"
                              z3="-0.443682"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.281151"
                              y3="3.420075"
                              z3="0.779245"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0388,-.6351,2.2554;.6406,-.3667,1.2847;-.6287,.1946,1.1806;-1.2157,.3684,2.0749;-1.1785,.4925,-.0722;-2.1849,.8886,-.1351;-.4411,.2713,-1.2234;-.8617,.4883,-2.1978;.8618,-.221,-1.1189;1.4514,-.3889,-2.0127;1.3939,-.567,.1377;2.3882,-.9941,.1986;.9777,2.4527,.3454;1.6292,2.0116,-.3919;3.5832,3.5137,.1256;3.8755,4.2318,-.4437;4.2812,3.4201,.7792;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.038267"
                              y3="-0.641332"
                              z3="2.253965"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.640318"
                              y3="-0.370694"
                              z3="1.283727"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.628749"
                              y3="0.192205"
                              z3="1.180909"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.215247"
                              y3="0.364879"
                              z3="2.075776"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.178759"
                              y3="0.492814"
                              z3="-0.071154"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.184911"
                              y3="0.889649"
                              z3="-0.133224"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.441428"
                              y3="0.273611"
                              z3="-1.222495"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.861621"
                              y3="0.492811"
                              z3="-2.196572"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.86178"
                              y3="-0.219525"
                              z3="-1.118678"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.451244"
                              y3="-0.385879"
                              z3="-2.012922"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.393229"
                              y3="-0.569262"
                              z3="0.136832"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.387086"
                              y3="-0.997414"
                              z3="0.196975"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.97954"
                              y3="2.450264"
                              z3="0.349873"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.62717"
                              y3="2.013234"
                              z3="-0.393719"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.579798"
                              y3="3.521041"
                              z3="0.127322"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.898817"
                              y3="4.206584"
                              z3="-0.467634"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.264408"
                              y3="3.447924"
                              z3="0.797548"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0383,-.6413,2.254;.6403,-.3707,1.2837;-.6287,.1922,1.1809;-1.2152,.3649,2.0758;-1.1788,.4928,-.0712;-2.1849,.8896,-.1332;-.4414,.2736,-1.2225;-.8616,.4928,-2.1966;.8618,-.2195,-1.1187;1.4512,-.3859,-2.0129;1.3932,-.5693,.1368;2.3871,-.9974,.197;.9795,2.4503,.3499;1.6272,2.0132,-.3937;3.5798,3.521,.1273;3.8988,4.2066,-.4676;4.2644,3.4479,.7975;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.046882"
                              y3="-0.634365"
                              z3="2.252268"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.645947"
                              y3="-0.367014"
                              z3="1.282336"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.620996"
                              y3="0.202535"
                              z3="1.182237"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.202013"
                              y3="0.383752"
                              z3="2.078999"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.175566"
                              y3="0.498768"
                              z3="-0.069585"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.179856"
                              y3="0.90059"
                              z3="-0.129581"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.444497"
                              y3="0.26928"
                              z3="-1.222878"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.867582"
                              y3="0.485124"
                              z3="-2.196464"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.857514"
                              y3="-0.22962"
                              z3="-1.121846"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.441906"
                              y3="-0.404132"
                              z3="-2.017851"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.392502"
                              y3="-0.575933"
                              z3="0.133275"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.384124"
                              y3="-1.009418"
                              z3="0.19122"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.991207"
                              y3="2.445505"
                              z3="0.329585"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.633909"
                              y3="2.008056"
                              z3="-0.417191"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.566673"
                              y3="3.529899"
                              z3="0.149018"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.880767"
                              y3="4.217135"
                              z3="-0.445387"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.260018"
                              y3="3.440746"
                              z3="0.808375"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0469,-.6344,2.2523;.6459,-.367,1.2823;-.621,.2025,1.1822;-1.202,.3838,2.079;-1.1756,.4988,-.0696;-2.1799,.9006,-.1296;-.4445,.2693,-1.2229;-.8676,.4851,-2.1965;.8575,-.2296,-1.1218;1.4419,-.4041,-2.0179;1.3925,-.5759,.1333;2.3841,-1.0094,.1912;.9912,2.4455,.3296;1.6339,2.0081,-.4172;3.5667,3.5299,.149;3.8808,4.2171,-.4454;4.26,3.4407,.8084;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.046924"
                              y3="-0.641026"
                              z3="2.250324"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.64622"
                              y3="-0.371398"
                              z3="1.280916"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.619239"
                              y3="0.202778"
                              z3="1.182499"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.198449"
                              y3="0.385281"
                              z3="2.080183"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.174633"
                              y3="0.501148"
                              z3="-0.068409"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.17793"
                              y3="0.905565"
                              z3="-0.127331"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.444862"
                              y3="0.27102"
                              z3="-1.221678"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.867501"
                              y3="0.488801"
                              z3="-2.195041"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.856699"
                              y3="-0.230927"
                              z3="-1.121421"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.439868"
                              y3="-0.406003"
                              z3="-2.018165"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.390755"
                              y3="-0.581597"
                              z3="0.132009"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.380836"
                              y3="-1.018554"
                              z3="0.188843"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.996703"
                              y3="2.438937"
                              z3="0.331546"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.63223"
                              y3="2.008428"
                              z3="-0.425439"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.561442"
                              y3="3.542521"
                              z3="0.154324"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.897632"
                              y3="4.1987"
                              z3="-0.462862"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.244244"
                              y3="3.467234"
                              z3="0.82623"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0469,-.641,2.2503;.6462,-.3714,1.2809;-.6192,.2028,1.1825;-1.1984,.3853,2.0802;-1.1746,.5011,-.0684;-2.1779,.9056,-.1273;-.4449,.271,-1.2217;-.8675,.4888,-2.195;.8567,-.2309,-1.1214;1.4399,-.406,-2.0182;1.3908,-.5816,.132;2.3808,-1.0186,.1888;.9967,2.4389,.3315;1.6322,2.0084,-.4254;3.5614,3.5425,.1543;3.8976,4.1987,-.4629;4.2442,3.4672,.8262;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.056294"
                              y3="-0.62967"
                              z3="2.249178"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.652134"
                              y3="-0.365416"
                              z3="1.279722"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.613195"
                              y3="0.211273"
                              z3="1.183483"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.187713"
                              y3="0.400765"
                              z3="2.082736"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173342"
                              y3="0.503626"
                              z3="-0.06743"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.175797"
                              y3="0.910378"
                              z3="-0.124581"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.449635"
                              y3="0.265286"
                              z3="-1.222429"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.876157"
                              y3="0.478702"
                              z3="-2.195071"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.852251"
                              y3="-0.239742"
                              z3="-1.124956"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.430517"
                              y3="-0.421701"
                              z3="-2.023583"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.391425"
                              y3="-0.584346"
                              z3="0.12818"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.380695"
                              y3="-1.023261"
                              z3="0.182947"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.001542"
                              y3="2.436563"
                              z3="0.310916"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.635673"
                              y3="2.003787"
                              z3="-0.443759"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.550211"
                              y3="3.552178"
                              z3="0.177008"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.889678"
                              y3="4.206898"
                              z3="-0.43958"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.246358"
                              y3="3.45559"
                              z3="0.833748"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0563,-.6297,2.2492;.6521,-.3654,1.2797;-.6132,.2113,1.1835;-1.1877,.4008,2.0827;-1.1733,.5036,-.0674;-2.1758,.9104,-.1246;-.4496,.2653,-1.2224;-.8762,.4787,-2.1951;.8523,-.2397,-1.125;1.4305,-.4217,-2.0236;1.3914,-.5843,.1282;2.3807,-1.0233,.1829;1.0015,2.4366,.3109;1.6357,2.0038,-.4438;3.5502,3.5522,.177;3.8897,4.2069,-.4396;4.2464,3.4556,.8337;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.050809"
                              y3="-0.640916"
                              z3="2.249001"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.649204"
                              y3="-0.372245"
                              z3="1.279694"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.615532"
                              y3="0.206707"
                              z3="1.183152"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.191369"
                              y3="0.3933"
                              z3="2.082177"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173536"
                              y3="0.504112"
                              z3="-0.067353"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.17568"
                              y3="0.911516"
                              z3="-0.125027"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.447221"
                              y3="0.270528"
                              z3="-1.221049"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.870939"
                              y3="0.488274"
                              z3="-2.193968"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.854824"
                              y3="-0.235767"
                              z3="-1.122284"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.434905"
                              y3="-0.414131"
                              z3="-2.020572"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.390224"
                              y3="-0.587688"
                              z3="0.129845"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.378685"
                              y3="-1.028284"
                              z3="0.185178"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.004852"
                              y3="2.432329"
                              z3="0.325038"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.630906"
                              y3="2.006717"
                              z3="-0.442022"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.551406"
                              y3="3.558248"
                              z3="0.168664"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.904958"
                              y3="4.189193"
                              z3="-0.464591"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.234443"
                              y3="3.479019"
                              z3="0.840646"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0508,-.6409,2.249;.6492,-.3722,1.2797;-.6155,.2067,1.1832;-1.1914,.3933,2.0822;-1.1735,.5041,-.0674;-2.1757,.9115,-.125;-.4472,.2705,-1.221;-.8709,.4883,-2.194;.8548,-.2358,-1.1223;1.4349,-.4141,-2.0206;1.3902,-.5877,.1298;2.3787,-1.0283,.1852;1.0049,2.4323,.325;1.6309,2.0067,-.442;3.5514,3.5582,.1687;3.905,4.1892,-.4646;4.2344,3.479,.8406;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.051951"
                              y3="-0.638842"
                              z3="2.248152"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.64928"
                              y3="-0.371041"
                              z3="1.279036"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.615001"
                              y3="0.207907"
                              z3="1.183194"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.189951"
                              y3="0.395698"
                              z3="2.082533"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173964"
                              y3="0.50368"
                              z3="-0.067036"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.176111"
                              y3="0.911151"
                              z3="-0.124256"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.44835"
                              y3="0.267917"
                              z3="-1.2213"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.872737"
                              y3="0.483966"
                              z3="-2.194307"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.853179"
                              y3="-0.237318"
                              z3="-1.123093"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.432749"
                              y3="-0.416653"
                              z3="-2.021358"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.389285"
                              y3="-0.587346"
                              z3="0.128865"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.377871"
                              y3="-1.027606"
                              z3="0.183888"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.004232"
                              y3="2.431176"
                              z3="0.322336"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.63158"
                              y3="2.005166"
                              z3="-0.442467"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.555453"
                              y3="3.559608"
                              z3="0.168757"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.906632"
                              y3="4.197159"
                              z3="-0.459176"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.234841"
                              y3="3.47629"
                              z3="0.842759"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.052,-.6388,2.2482;.6493,-.371,1.279;-.615,.2079,1.1832;-1.19,.3957,2.0825;-1.174,.5037,-.067;-2.1761,.9112,-.1243;-.4484,.2679,-1.2213;-.8727,.484,-2.1943;.8532,-.2373,-1.1231;1.4327,-.4167,-2.0214;1.3893,-.5873,.1289;2.3779,-1.0276,.1839;1.0042,2.4312,.3223;1.6316,2.0052,-.4425;3.5555,3.5596,.1688;3.9066,4.1972,-.4592;4.2348,3.4763,.8428;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.048052"
                              y3="-0.643452"
                              z3="2.249443"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.647402"
                              y3="-0.373703"
                              z3="1.280039"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.617127"
                              y3="0.205101"
                              z3="1.182854"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.193938"
                              y3="0.390601"
                              z3="2.08148"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173881"
                              y3="0.503466"
                              z3="-0.067652"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.17611"
                              y3="0.910573"
                              z3="-0.125898"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.446042"
                              y3="0.271412"
                              z3="-1.220878"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.868784"
                              y3="0.490181"
                              z3="-2.193992"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.855706"
                              y3="-0.234258"
                              z3="-1.121464"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.436885"
                              y3="-0.411211"
                              z3="-2.019202"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.389628"
                              y3="-0.587751"
                              z3="0.130782"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.378108"
                              y3="-1.028195"
                              z3="0.186733"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.005005"
                              y3="2.430867"
                              z3="0.330289"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.629067"
                              y3="2.006883"
                              z3="-0.438961"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.554233"
                              y3="3.559273"
                              z3="0.164551"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.905867"
                              y3="4.192044"
                              z3="-0.468083"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.236868"
                              y3="3.479079"
                              z3="0.836491"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0481,-.6435,2.2494;.6474,-.3737,1.28;-.6171,.2051,1.1829;-1.1939,.3906,2.0815;-1.1739,.5035,-.0677;-2.1761,.9106,-.1259;-.446,.2714,-1.2209;-.8688,.4902,-2.194;.8557,-.2343,-1.1215;1.4369,-.4112,-2.0192;1.3896,-.5878,.1308;2.3781,-1.0282,.1867;1.005,2.4309,.3303;1.6291,2.0069,-.439;3.5542,3.5593,.1646;3.9059,4.192,-.4681;4.2369,3.4791,.8365;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.045869"
                              y3="-0.646243"
                              z3="2.250048"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.646316"
                              y3="-0.375369"
                              z3="1.280502"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.618268"
                              y3="0.203762"
                              z3="1.182718"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.195908"
                              y3="0.388221"
                              z3="2.081028"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173846"
                              y3="0.503666"
                              z3="-0.068041"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.176007"
                              y3="0.910853"
                              z3="-0.126824"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.44474"
                              y3="0.273291"
                              z3="-1.220769"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.866389"
                              y3="0.493449"
                              z3="-2.19405"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.85722"
                              y3="-0.232936"
                              z3="-1.1206"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.439253"
                              y3="-0.408768"
                              z3="-2.018021"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.38973"
                              y3="-0.588373"
                              z3="0.131738"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.378048"
                              y3="-1.029111"
                              z3="0.188188"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.006005"
                              y3="2.429982"
                              z3="0.335877"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.627383"
                              y3="2.00814"
                              z3="-0.436751"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.553573"
                              y3="3.559922"
                              z3="0.161422"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.906037"
                              y3="4.190308"
                              z3="-0.472973"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.236662"
                              y3="3.480116"
                              z3="0.833038"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0459,-.6462,2.25;.6463,-.3754,1.2805;-.6183,.2038,1.1827;-1.1959,.3882,2.081;-1.1738,.5037,-.068;-2.176,.9109,-.1268;-.4447,.2733,-1.2208;-.8664,.4934,-2.194;.8572,-.2329,-1.1206;1.4393,-.4088,-2.018;1.3897,-.5884,.1317;2.378,-1.0291,.1882;1.006,2.43,.3359;1.6274,2.0081,-.4368;3.5536,3.5599,.1614;3.906,4.1903,-.473;4.2367,3.4801,.833;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.038477"
                              y3="-0.656103"
                              z3="2.251568"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.642299"
                              y3="-0.381257"
                              z3="1.281753"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.621968"
                              y3="0.199197"
                              z3="1.182376"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.202063"
                              y3="0.380446"
                              z3="2.079762"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173834"
                              y3="0.503976"
                              z3="-0.068826"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.175724"
                              y3="0.911572"
                              z3="-0.129169"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.440793"
                              y3="0.278758"
                              z3="-1.220089"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.859032"
                              y3="0.503476"
                              z3="-2.193812"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.861089"
                              y3="-0.228684"
                              z3="-1.118003"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.445706"
                              y3="-0.400741"
                              z3="-2.014453"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.389151"
                              y3="-0.590762"
                              z3="0.134442"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.376871"
                              y3="-1.032641"
                              z3="0.19222"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.008813"
                              y3="2.425837"
                              z3="0.352042"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.622865"
                              y3="2.011192"
                              z3="-0.430326"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.553773"
                              y3="3.563155"
                              z3="0.151998"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.909247"
                              y3="4.183505"
                              z3="-0.490326"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.236064"
                              y3="3.489984"
                              z3="0.825373"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0385,-.6561,2.2516;.6423,-.3813,1.2818;-.622,.1992,1.1824;-1.2021,.3804,2.0798;-1.1738,.504,-.0688;-2.1757,.9116,-.1292;-.4408,.2788,-1.2201;-.859,.5035,-2.1938;.8611,-.2287,-1.118;1.4457,-.4007,-2.0145;1.3892,-.5908,.1344;2.3769,-1.0326,.1922;1.0088,2.4258,.352;1.6229,2.0112,-.4303;3.5538,3.5632,.152;3.9092,4.1835,-.4903;4.2361,3.49,.8254;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.035513"
                              y3="-0.659958"
                              z3="2.251968"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.640626"
                              y3="-0.383539"
                              z3="1.282069"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.623328"
                              y3="0.197699"
                              z3="1.182149"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.204282"
                              y3="0.377926"
                              z3="2.079186"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173657"
                              y3="0.504338"
                              z3="-0.069163"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.175342"
                              y3="0.912337"
                              z3="-0.130112"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.439191"
                              y3="0.280684"
                              z3="-1.219829"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.856111"
                              y3="0.507064"
                              z3="-2.19374"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.862447"
                              y3="-0.227543"
                              z3="-1.117068"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.447921"
                              y3="-0.398519"
                              z3="-2.013167"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.388696"
                              y3="-0.592012"
                              z3="0.135318"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.376057"
                              y3="-1.034636"
                              z3="0.193591"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.010215"
                              y3="2.423827"
                              z3="0.358776"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.621562"
                              y3="2.012465"
                              z3="-0.427298"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.554297"
                              y3="3.564395"
                              z3="0.148161"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.909474"
                              y3="4.182388"
                              z3="-0.496586"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.236042"
                              y3="3.493994"
                              z3="0.822274"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0355,-.66,2.252;.6406,-.3835,1.2821;-.6233,.1977,1.1821;-1.2043,.3779,2.0792;-1.1737,.5043,-.0692;-2.1753,.9123,-.1301;-.4392,.2807,-1.2198;-.8561,.5071,-2.1937;.8624,-.2275,-1.1171;1.4479,-.3985,-2.0132;1.3887,-.592,.1353;2.3761,-1.0346,.1936;1.0102,2.4238,.3588;1.6216,2.0125,-.4273;3.5543,3.5644,.1482;3.9095,4.1824,-.4966;4.236,3.494,.8223;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.032307"
                              y3="-0.664329"
                              z3="2.252341"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.638804"
                              y3="-0.386133"
                              z3="1.282384"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.624596"
                              y3="0.196155"
                              z3="1.181953"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.206357"
                              y3="0.375426"
                              z3="2.07866"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173318"
                              y3="0.504867"
                              z3="-0.069345"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.174711"
                              y3="0.913489"
                              z3="-0.130835"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.437422"
                              y3="0.28271"
                              z3="-1.219421"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.852869"
                              y3="0.510921"
                              z3="-2.193541"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.863653"
                              y3="-0.226478"
                              z3="-1.116005"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.449949"
                              y3="-0.396412"
                              z3="-2.011768"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.38795"
                              y3="-0.593666"
                              z3="0.13625"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.37482"
                              y3="-1.037329"
                              z3="0.194961"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.01201"
                              y3="2.421513"
                              z3="0.364901"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.620542"
                              y3="2.013648"
                              z3="-0.425067"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.554802"
                              y3="3.565953"
                              z3="0.144519"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.909517"
                              y3="4.18143"
                              z3="-0.502937"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.235857"
                              y3="3.499147"
                              z3="0.819482"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0323,-.6643,2.2523;.6388,-.3861,1.2824;-.6246,.1962,1.182;-1.2064,.3754,2.0787;-1.1733,.5049,-.0693;-2.1747,.9135,-.1308;-.4374,.2827,-1.2194;-.8529,.5109,-2.1935;.8637,-.2265,-1.116;1.4499,-.3964,-2.0118;1.388,-.5937,.1363;2.3748,-1.0373,.195;1.012,2.4215,.3649;1.6205,2.0136,-.4251;3.5548,3.566,.1445;3.9095,4.1814,-.5029;4.2359,3.4991,.8195;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.029418"
                              y3="-0.668331"
                              z3="2.252708"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.637193"
                              y3="-0.388526"
                              z3="1.282693"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.62585"
                              y3="0.194633"
                              z3="1.181739"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.208418"
                              y3="0.37291"
                              z3="2.078123"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.173122"
                              y3="0.505295"
                              z3="-0.069634"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.174284"
                              y3="0.914389"
                              z3="-0.131678"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.43587"
                              y3="0.284657"
                              z3="-1.219094"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.849974"
                              y3="0.514551"
                              z3="-2.193396"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.864877"
                              y3="-0.225361"
                              z3="-1.114948"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.452012"
                              y3="-0.394236"
                              z3="-2.010359"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.387412"
                              y3="-0.595028"
                              z3="0.137189"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.373886"
                              y3="-1.039484"
                              z3="0.196348"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.013537"
                              y3="2.419766"
                              z3="0.370705"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.619493"
                              y3="2.014837"
                              z3="-0.42268"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.55523"
                              y3="3.566957"
                              z3="0.141117"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.909312"
                              y3="4.18014"
                              z3="-0.508857"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.236085"
                              y3="3.50374"
                              z3="0.816556"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0294,-.6683,2.2527;.6372,-.3885,1.2827;-.6259,.1946,1.1817;-1.2084,.3729,2.0781;-1.1731,.5053,-.0696;-2.1743,.9144,-.1317;-.4359,.2847,-1.2191;-.85,.5146,-2.1934;.8649,-.2254,-1.1149;1.452,-.3942,-2.0104;1.3874,-.595,.1372;2.3739,-1.0395,.1963;1.0135,2.4198,.3707;1.6195,2.0148,-.4227;3.5552,3.567,.1411;3.9093,4.1801,-.5089;4.2361,3.5037,.8166;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.022157"
                              y3="-0.678196"
                              z3="2.253683"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.633158"
                              y3="-0.394424"
                              z3="1.283515"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.628978"
                              y3="0.190876"
                              z3="1.181209"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.213589"
                              y3="0.366707"
                              z3="2.076752"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.17259"
                              y3="0.506365"
                              z3="-0.070298"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.173171"
                              y3="0.916643"
                              z3="-0.133708"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.431939"
                              y3="0.289614"
                              z3="-1.218223"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.84268"
                              y3="0.523793"
                              z3="-2.192942"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.867993"
                              y3="-0.222528"
                              z3="-1.112329"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.457221"
                              y3="-0.388733"
                              z3="-2.006864"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.386095"
                              y3="-0.598446"
                              z3="0.139519"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.371585"
                              y3="-1.044891"
                              z3="0.199772"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.017628"
                              y3="2.414931"
                              z3="0.385317"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.616508"
                              y3="2.017649"
                              z3="-0.41718"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.55643"
                              y3="3.569008"
                              z3="0.132311"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.908794"
                              y3="4.177034"
                              z3="-0.523401"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.236317"
                              y3="3.515508"
                              z3="0.809397"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0222,-.6782,2.2537;.6332,-.3944,1.2835;-.629,.1909,1.1812;-1.2136,.3667,2.0768;-1.1726,.5064,-.0703;-2.1732,.9166,-.1337;-.4319,.2896,-1.2182;-.8427,.5238,-2.1929;.868,-.2225,-1.1123;1.4572,-.3887,-2.0069;1.3861,-.5984,.1395;2.3716,-1.0449,.1998;1.0176,2.4149,.3853;1.6165,2.0176,-.4172;3.5564,3.569,.1323;3.9088,4.177,-.5234;4.2363,3.5155,.8094;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.011384"
                              y3="-0.693212"
                              z3="2.255006"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.62723"
                              y3="-0.403429"
                              z3="1.284673"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.633657"
                              y3="0.185146"
                              z3="1.180483"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.221238"
                              y3="0.35719"
                              z3="2.074827"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.171902"
                              y3="0.508027"
                              z3="-0.071264"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.171613"
                              y3="0.920057"
                              z3="-0.136714"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.426004"
                              y3="0.297294"
                              z3="-1.216911"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.831611"
                              y3="0.53808"
                              z3="-2.192192"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.872792"
                              y3="-0.218088"
                              z3="-1.108344"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.465191"
                              y3="-0.380054"
                              z3="-2.00151"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.384243"
                              y3="-0.603659"
                              z3="0.143016"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.368225"
                              y3="-1.053072"
                              z3="0.20494"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.024242"
                              y3="2.407604"
                              z3="0.407521"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.611193"
                              y3="2.022057"
                              z3="-0.409133"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.558073"
                              y3="3.571587"
                              z3="0.118587"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.909298"
                              y3="4.170591"
                              z3="-0.545939"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.235093"
                              y3="3.534793"
                              z3="0.799482"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0114,-.6932,2.255;.6272,-.4034,1.2847;-.6337,.1851,1.1805;-1.2212,.3572,2.0748;-1.1719,.508,-.0713;-2.1716,.9201,-.1367;-.426,.2973,-1.2169;-.8316,.5381,-2.1922;.8728,-.2181,-1.1083;1.4652,-.3801,-2.0015;1.3842,-.6037,.143;2.3682,-1.0531,.2049;1.0242,2.4076,.4075;1.6112,2.0221,-.4091;3.5581,3.5716,.1186;3.9093,4.1706,-.5459;4.2351,3.5348,.7995;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.001848"
                              y3="-0.706435"
                              z3="2.255769"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.621935"
                              y3="-0.411312"
                              z3="1.285363"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.637552"
                              y3="0.180386"
                              z3="1.179634"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.227642"
                              y3="0.349333"
                              z3="2.072924"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.170979"
                              y3="0.509596"
                              z3="-0.071923"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.169849"
                              y3="0.923334"
                              z3="-0.139121"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.420505"
                              y3="0.303998"
                              z3="-1.215384"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.821541"
                              y3="0.550651"
                              z3="-2.191113"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.876836"
                              y3="-0.214513"
                              z3="-1.104671"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.471824"
                              y3="-0.37306"
                              z3="-1.996701"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.382208"
                              y3="-0.608681"
                              z3="0.145783"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.364685"
                              y3="-1.061127"
                              z3="0.208994"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.031188"
                              y3="2.399669"
                              z3="0.427996"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.604815"
                              y3="2.026763"
                              z3="-0.403733"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.560596"
                              y3="3.572632"
                              z3="0.106264"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.909972"
                              y3="4.164534"
                              z3="-0.565793"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.233102"
                              y3="3.555143"
                              z3="0.792241"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0018,-.7064,2.2558;.6219,-.4113,1.2854;-.6376,.1804,1.1796;-1.2276,.3493,2.0729;-1.171,.5096,-.0719;-2.1698,.9233,-.1391;-.4205,.304,-1.2154;-.8215,.5507,-2.1911;.8768,-.2145,-1.1047;1.4718,-.3731,-1.9967;1.3822,-.6087,.1458;2.3647,-1.0611,.209;1.0312,2.3997,.428;1.6048,2.0268,-.4037;3.5606,3.5726,.1063;3.91,4.1645,-.5658;4.2331,3.5551,.7922;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.99458"
                              y3="-0.717651"
                              z3="2.256529"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.61821"
                              y3="-0.418068"
                              z3="1.286102"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.640606"
                              y3="0.176073"
                              z3="1.179235"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.23266"
                              y3="0.342061"
                              z3="2.07179"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.170471"
                              y3="0.510852"
                              z3="-0.072249"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.16876"
                              y3="0.925724"
                              z3="-0.140764"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.416051"
                              y3="0.310452"
                              z3="-1.213988"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.813227"
                              y3="0.562466"
                              z3="-2.189948"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.880763"
                              y3="-0.210641"
                              z3="-1.101475"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.477979"
                              y3="-0.36561"
                              z3="-1.992619"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.381231"
                              y3="-0.612772"
                              z3="0.148298"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.362513"
                              y3="-1.067529"
                              z3="0.212597"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.037602"
                              y3="2.393345"
                              z3="0.444551"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.597295"
                              y3="2.031525"
                              z3="-0.401651"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.561237"
                              y3="3.573314"
                              z3="0.095627"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.914783"
                              y3="4.153504"
                              z3="-0.584327"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.226522"
                              y3="3.573865"
                              z3="0.788823"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9946,-.7177,2.2565;.6182,-.4181,1.2861;-.6406,.1761,1.1792;-1.2327,.3421,2.0718;-1.1705,.5109,-.0722;-2.1688,.9257,-.1408;-.4161,.3105,-1.214;-.8132,.5625,-2.1899;.8808,-.2106,-1.1015;1.478,-.3656,-1.9926;1.3812,-.6128,.1483;2.3625,-1.0675,.2126;1.0376,2.3933,.4446;1.5973,2.0315,-.4017;3.5612,3.5733,.0956;3.9148,4.1535,-.5843;4.2265,3.5739,.7888;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.992049"
                              y3="-0.721126"
                              z3="2.256601"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.617068"
                              y3="-0.419956"
                              z3="1.28612"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.642283"
                              y3="0.173171"
                              z3="1.178535"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.235764"
                              y3="0.336611"
                              z3="2.070613"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.170528"
                              y3="0.509858"
                              z3="-0.072095"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.169205"
                              y3="0.923648"
                              z3="-0.141286"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.413889"
                              y3="0.313634"
                              z3="-1.212445"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.809464"
                              y3="0.567979"
                              z3="-2.18847"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.883187"
                              y3="-0.207227"
                              z3="-1.099208"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.481585"
                              y3="-0.359651"
                              z3="-1.990171"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.381503"
                              y3="-0.612521"
                              z3="0.149453"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.362813"
                              y3="-1.067248"
                              z3="0.214187"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.039586"
                              y3="2.391972"
                              z3="0.453623"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.588005"
                              y3="2.037677"
                              z3="-0.403537"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.564041"
                              y3="3.567902"
                              z3="0.088654"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.921325"
                              y3="4.143248"
                              z3="-0.593846"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.220909"
                              y3="3.58294"
                              z3="0.789801"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.992,-.7211,2.2566;.6171,-.42,1.2861;-.6423,.1732,1.1785;-1.2358,.3366,2.0706;-1.1705,.5099,-.0721;-2.1692,.9236,-.1413;-.4139,.3136,-1.2124;-.8095,.568,-2.1885;.8832,-.2072,-1.0992;1.4816,-.3597,-1.9902;1.3815,-.6125,.1495;2.3628,-1.0672,.2142;1.0396,2.392,.4536;1.588,2.0377,-.4035;3.564,3.5679,.0887;3.9213,4.1432,-.5938;4.2209,3.5829,.7898;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.987359"
                              y3="-0.727428"
                              z3="2.256987"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.614561"
                              y3="-0.423362"
                              z3="1.286561"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.645484"
                              y3="0.168056"
                              z3="1.178136"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.241218"
                              y3="0.327096"
                              z3="2.069511"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.171191"
                              y3="0.508218"
                              z3="-0.072192"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.170462"
                              y3="0.92034"
                              z3="-0.142517"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.410442"
                              y3="0.318258"
                              z3="-1.211132"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.803368"
                              y3="0.576149"
                              z3="-2.187314"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.886733"
                              y3="-0.201169"
                              z3="-1.096712"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.487418"
                              y3="-0.348945"
                              z3="-1.98681"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.382006"
                              y3="-0.611432"
                              z3="0.151234"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.363576"
                              y3="-1.065364"
                              z3="0.216852"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.039892"
                              y3="2.390403"
                              z3="0.467603"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.577593"
                              y3="2.045348"
                              z3="-0.399637"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.56739"
                              y3="3.56253"
                              z3="0.078291"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.932523"
                              y3="4.125251"
                              z3="-0.610562"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.214055"
                              y3="3.596961"
                              z3="0.788232"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9874,-.7274,2.257;.6146,-.4234,1.2866;-.6455,.1681,1.1781;-1.2412,.3271,2.0695;-1.1712,.5082,-.0722;-2.1705,.9203,-.1425;-.4104,.3183,-1.2111;-.8034,.5761,-2.1873;.8867,-.2012,-1.0967;1.4874,-.3489,-1.9868;1.382,-.6114,.1512;2.3636,-1.0654,.2169;1.0399,2.3904,.4676;1.5776,2.0453,-.3996;3.5674,3.5625,.0783;3.9325,4.1253,-.6106;4.2141,3.597,.7882;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.98691"
                              y3="-0.728505"
                              z3="2.256959"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.61464"
                              y3="-0.423552"
                              z3="1.286605"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.647025"
                              y3="0.164508"
                              z3="1.177868"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.244177"
                              y3="0.319902"
                              z3="2.06894"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.172174"
                              y3="0.505656"
                              z3="-0.071884"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.172573"
                              y3="0.914924"
                              z3="-0.14264"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.409005"
                              y3="0.320968"
                              z3="-1.209955"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.801077"
                              y3="0.580341"
                              z3="-2.186104"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.889402"
                              y3="-0.195523"
                              z3="-1.095169"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.49139"
                              y3="-0.339563"
                              z3="-1.985004"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.383844"
                              y3="-0.607859"
                              z3="0.151983"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.366382"
                              y3="-1.059612"
                              z3="0.217902"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.037484"
                              y3="2.39157"
                              z3="0.475426"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.565991"
                              y3="2.053735"
                              z3="-0.400535"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.569618"
                              y3="3.555229"
                              z3="0.072118"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.946632"
                              y3="4.103711"
                              z3="-0.621762"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.204678"
                              y3="3.604978"
                              z3="0.791782"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9869,-.7285,2.257;.6146,-.4236,1.2866;-.647,.1645,1.1779;-1.2442,.3199,2.0689;-1.1722,.5057,-.0719;-2.1726,.9149,-.1426;-.409,.321,-1.21;-.8011,.5803,-2.1861;.8894,-.1955,-1.0952;1.4914,-.3396,-1.985;1.3838,-.6079,.152;2.3664,-1.0596,.2179;1.0375,2.3916,.4754;1.566,2.0537,-.4005;3.5696,3.5552,.0721;3.9466,4.1037,-.6218;4.2047,3.605,.7918;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.991455"
                              y3="-0.72286"
                              z3="2.256323"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.617481"
                              y3="-0.419461"
                              z3="1.286138"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.647259"
                              y3="0.161546"
                              z3="1.177933"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.245197"
                              y3="0.313028"
                              z3="2.069148"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.174214"
                              y3="0.500624"
                              z3="-0.070979"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.176826"
                              y3="0.904513"
                              z3="-0.141266"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.410235"
                              y3="0.320928"
                              z3="-1.209155"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.803815"
                              y3="0.5790"
                              z3="-2.18505"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.890751"
                              y3="-0.189043"
                              z3="-1.095195"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.493142"
                              y3="-0.329455"
                              z3="-1.985464"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.3875"
                              y3="-0.599346"
                              z3="0.151215"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.37246"
                              y3="-1.045953"
                              z3="0.216666"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.028424"
                              y3="2.398574"
                              z3="0.475956"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.553917"
                              y3="2.063351"
                              z3="-0.402877"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.572145"
                              y3="3.544921"
                              z3="0.069749"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.969305"
                              y3="4.07299"
                              z3="-0.628439"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.191905"
                              y3="3.607552"
                              z3="0.801826"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9915,-.7229,2.2563;.6175,-.4195,1.2861;-.6473,.1615,1.1779;-1.2452,.313,2.0691;-1.1742,.5006,-.071;-2.1768,.9045,-.1413;-.4102,.3209,-1.2092;-.8038,.579,-2.185;.8908,-.189,-1.0952;1.4931,-.3295,-1.9855;1.3875,-.5993,.1512;2.3725,-1.046,.2167;1.0284,2.3986,.476;1.5539,2.0634,-.4029;3.5721,3.5449,.0697;3.9693,4.073,-.6284;4.1919,3.6076,.8018;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="0.999799"
                              y3="-0.71229"
                              z3="2.25537"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.622567"
                              y3="-0.412295"
                              z3="1.285395"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.645937"
                              y3="0.160076"
                              z3="1.178342"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.243818"
                              y3="0.308342"
                              z3="2.070132"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.176589"
                              y3="0.494712"
                              z3="-0.069776"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.181892"
                              y3="0.892046"
                              z3="-0.138946"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.413288"
                              y3="0.318873"
                              z3="-1.208824"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.810034"
                              y3="0.573512"
                              z3="-2.18434"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.891114"
                              y3="-0.182682"
                              z3="-1.096453"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.493094"
                              y3="-0.320165"
                              z3="-1.98757"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.392327"
                              y3="-0.588174"
                              z3="0.149456"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.380397"
                              y3="-1.028092"
                              z3="0.213904"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.015718"
                              y3="2.408561"
                              z3="0.470147"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.542313"
                              y3="2.072633"
                              z3="-0.407899"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.573642"
                              y3="3.532818"
                              z3="0.071393"/>
                        <atom elementType="H"
                              id="a16"
                              x3="3.993361"
                              y3="4.03926"
                              z3="-0.629375"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.178165"
                              y3="3.603775"
                              z3="0.815574"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:.9998,-.7123,2.2554;.6226,-.4123,1.2854;-.6459,.1601,1.1783;-1.2438,.3083,2.0701;-1.1766,.4947,-.0698;-2.1819,.892,-.1389;-.4133,.3189,-1.2088;-.81,.5735,-2.1843;.8911,-.1827,-1.0965;1.4931,-.3202,-1.9876;1.3923,-.5882,.1495;2.3804,-1.0281,.2139;1.0157,2.4086,.4701;1.5423,2.0726,-.4079;3.5736,3.5328,.0714;3.9934,4.0393,-.6294;4.1782,3.6038,.8156;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.01102"
                              y3="-0.697037"
                              z3="2.254386"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.629265"
                              y3="-0.402286"
                              z3="1.284585"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.643348"
                              y3="0.160283"
                              z3="1.179092"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.240399"
                              y3="0.306366"
                              z3="2.071791"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.179204"
                              y3="0.488164"
                              z3="-0.068402"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.187478"
                              y3="0.87819"
                              z3="-0.13598"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.417812"
                              y3="0.314539"
                              z3="-1.209131"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.819013"
                              y3="0.563675"
                              z3="-2.184239"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.890354"
                              y3="-0.177242"
                              z3="-1.098715"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.491126"
                              y3="-0.312838"
                              z3="-1.991004"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.397774"
                              y3="-0.575099"
                              z3="0.146987"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.389392"
                              y3="-1.00725"
                              z3="0.210025"/>
                        <atom elementType="O"
                              id="a13"
                              x3="1.000449"
                              y3="2.42099"
                              z3="0.457586"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.532199"
                              y3="2.08081"
                              z3="-0.415156"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.574619"
                              y3="3.519807"
                              z3="0.077004"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.014326"
                              y3="4.010192"
                              z3="-0.622839"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.167668"
                              y3="3.589647"
                              z3="0.830539"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.011,-.697,2.2544;.6293,-.4023,1.2846;-.6433,.1603,1.1791;-1.2404,.3064,2.0718;-1.1792,.4882,-.0684;-2.1875,.8782,-.136;-.4178,.3145,-1.2091;-.819,.5637,-2.1842;.8904,-.1772,-1.0987;1.4911,-.3128,-1.991;1.3978,-.5751,.147;2.3894,-1.0072,.21;1.0004,2.421,.4576;1.5322,2.0808,-.4152;3.5746,3.5198,.077;4.0143,4.0102,-.6228;4.1677,3.5896,.8305;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.02073"
                              y3="-0.68345"
                              z3="2.253157"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.635317"
                              y3="-0.393122"
                              z3="1.283475"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.640917"
                              y3="0.16037"
                              z3="1.179222"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.2375"
                              y3="0.304021"
                              z3="2.072627"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.180918"
                              y3="0.482149"
                              z3="-0.067224"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.191959"
                              y3="0.865139"
                              z3="-0.133681"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.420861"
                              y3="0.311393"
                              z3="-1.208468"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.825757"
                              y3="0.555856"
                              z3="-2.183229"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.890571"
                              y3="-0.171091"
                              z3="-1.10018"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.490668"
                              y3="-0.304541"
                              z3="-1.993286"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.402886"
                              y3="-0.56276"
                              z3="0.145007"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.397569"
                              y3="-0.987911"
                              z3="0.207095"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.986711"
                              y3="2.431659"
                              z3="0.449136"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.520264"
                              y3="2.09079"
                              z3="-0.423138"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.57506"
                              y3="3.505115"
                              z3="0.081251"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.031888"
                              y3="3.980298"
                              z3="-0.618393"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.157186"
                              y3="3.576994"
                              z3="0.84316"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0207,-.6835,2.2532;.6353,-.3931,1.2835;-.6409,.1604,1.1792;-1.2375,.304,2.0726;-1.1809,.4821,-.0672;-2.192,.8651,-.1337;-.4209,.3114,-1.2085;-.8258,.5559,-2.1832;.8906,-.1711,-1.1002;1.4907,-.3045,-1.9933;1.4029,-.5628,.145;2.3976,-.9879,.2071;.9867,2.4317,.4491;1.5203,2.0908,-.4231;3.5751,3.5051,.0813;4.0319,3.9803,-.6184;4.1572,3.577,.8432;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.029558"
                              y3="-0.669235"
                              z3="2.253001"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.640985"
                              y3="-0.383775"
                              z3="1.283142"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.638377"
                              y3="0.161989"
                              z3="1.179417"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.234373"
                              y3="0.304638"
                              z3="2.073375"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.182202"
                              y3="0.477231"
                              z3="-0.066565"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.195549"
                              y3="0.854179"
                              z3="-0.132398"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.423184"
                              y3="0.307806"
                              z3="-1.208358"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.831127"
                              y3="0.547405"
                              z3="-2.183055"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.890981"
                              y3="-0.166717"
                              z3="-1.101053"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.490264"
                              y3="-0.29913"
                              z3="-1.994763"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.407546"
                              y3="-0.552091"
                              z3="0.144056"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.404691"
                              y3="-0.971373"
                              z3="0.205628"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.976309"
                              y3="2.440669"
                              z3="0.438766"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.509103"
                              y3="2.099019"
                              z3="-0.433556"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.573763"
                              y3="3.492622"
                              z3="0.087267"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.035906"
                              y3="3.969501"
                              z3="-0.608353"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.156643"
                              y3="3.548171"
                              z3="0.849982"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0296,-.6692,2.253;.641,-.3838,1.2831;-.6384,.162,1.1794;-1.2344,.3046,2.0734;-1.1822,.4772,-.0666;-2.1955,.8542,-.1324;-.4232,.3078,-1.2084;-.8311,.5474,-2.1831;.891,-.1667,-1.1011;1.4903,-.2991,-1.9948;1.4075,-.5521,.1441;2.4047,-.9714,.2056;.9763,2.4407,.4388;1.5091,2.099,-.4336;3.5738,3.4926,.0873;4.0359,3.9695,-.6084;4.1566,3.5482,.85;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.035838"
                              y3="-0.658401"
                              z3="2.253739"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.645491"
                              y3="-0.376886"
                              z3="1.283436"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.636246"
                              y3="0.164677"
                              z3="1.17945"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.231709"
                              y3="0.307804"
                              z3="2.073693"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.182673"
                              y3="0.475014"
                              z3="-0.066759"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.197292"
                              y3="0.848489"
                              z3="-0.132656"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.424496"
                              y3="0.305737"
                              z3="-1.208474"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.834223"
                              y3="0.541937"
                              z3="-2.183258"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.892466"
                              y3="-0.164795"
                              z3="-1.10109"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.491219"
                              y3="-0.297374"
                              z3="-1.995119"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.411392"
                              y3="-0.545851"
                              z3="0.144267"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.409833"
                              y3="-0.961861"
                              z3="0.205997"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.972022"
                              y3="2.444965"
                              z3="0.432054"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.499642"
                              y3="2.10484"
                              z3="-0.444382"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.569905"
                              y3="3.484458"
                              z3="0.092351"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.028799"
                              y3="3.973454"
                              z3="-0.597214"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.16097"
                              y3="3.514703"
                              z3="0.850493"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0358,-.6584,2.2537;.6455,-.3769,1.2834;-.6362,.1647,1.1795;-1.2317,.3078,2.0737;-1.1827,.475,-.0668;-2.1973,.8485,-.1327;-.4245,.3057,-1.2085;-.8342,.5419,-2.1833;.8925,-.1648,-1.1011;1.4912,-.2974,-1.9951;1.4114,-.5459,.1443;2.4098,-.9619,.206;.972,2.445,.4321;1.4996,2.1048,-.4444;3.5699,3.4845,.0924;4.0288,3.9735,-.5972;4.161,3.5147,.8505;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.044184"
                              y3="-0.644458"
                              z3="2.253712"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.650953"
                              y3="-0.367803"
                              z3="1.283172"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.633188"
                              y3="0.167942"
                              z3="1.179724"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.227591"
                              y3="0.311523"
                              z3="2.074602"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.183193"
                              y3="0.471757"
                              z3="-0.066465"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.199518"
                              y3="0.840638"
                              z3="-0.131901"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.42607"
                              y3="0.302019"
                              z3="-1.208896"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.838318"
                              y3="0.533269"
                              z3="-2.183807"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.892965"
                              y3="-0.162326"
                              z3="-1.102029"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.490798"
                              y3="-0.295188"
                              z3="-1.996469"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.415464"
                              y3="-0.537186"
                              z3="0.143414"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.4157"
                              y3="-0.948687"
                              z3="0.204765"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.964309"
                              y3="2.451302"
                              z3="0.422531"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.489393"
                              y3="2.112147"
                              z3="-0.455165"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.566727"
                              y3="3.472961"
                              z3="0.099525"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.024371"
                              y3="3.972325"
                              z3="-0.583674"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.163952"
                              y3="3.480675"
                              z3="0.853494"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0442,-.6445,2.2537;.651,-.3678,1.2832;-.6332,.1679,1.1797;-1.2276,.3115,2.0746;-1.1832,.4718,-.0665;-2.1995,.8406,-.1319;-.4261,.302,-1.2089;-.8383,.5333,-2.1838;.893,-.1623,-1.102;1.4908,-.2952,-1.9965;1.4155,-.5372,.1434;2.4157,-.9487,.2048;.9643,2.4513,.4225;1.4894,2.1121,-.4552;3.5667,3.473,.0995;4.0244,3.9723,-.5837;4.164,3.4807,.8535;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.052594"
                              y3="-0.63034"
                              z3="2.253518"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.656652"
                              y3="-0.358644"
                              z3="1.282674"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.629928"
                              y3="0.171597"
                              z3="1.179714"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.223295"
                              y3="0.315906"
                              z3="2.075165"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.183333"
                              y3="0.468773"
                              z3="-0.066233"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.201281"
                              y3="0.833226"
                              z3="-0.131191"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.427926"
                              y3="0.298611"
                              z3="-1.208717"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.842966"
                              y3="0.525005"
                              z3="-2.183586"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.893891"
                              y3="-0.160196"
                              z3="-1.103147"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.490872"
                              y3="-0.293764"
                              z3="-1.998171"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.419773"
                              y3="-0.528921"
                              z3="0.142404"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.421727"
                              y3="-0.936222"
                              z3="0.203487"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.956616"
                              y3="2.457144"
                              z3="0.41418"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.479213"
                              y3="2.119878"
                              z3="-0.467223"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.562999"
                              y3="3.460853"
                              z3="0.106793"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.019686"
                              y3="3.970467"
                              z3="-0.569468"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.165646"
                              y3="3.447537"
                              z3="0.856333"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0526,-.6303,2.2535;.6567,-.3586,1.2827;-.6299,.1716,1.1797;-1.2233,.3159,2.0752;-1.1833,.4688,-.0662;-2.2013,.8332,-.1312;-.4279,.2986,-1.2087;-.843,.525,-2.1836;.8939,-.1602,-1.1031;1.4909,-.2938,-1.9982;1.4198,-.5289,.1424;2.4217,-.9362,.2035;.9566,2.4571,.4142;1.4792,2.1199,-.4672;3.563,3.4609,.1068;4.0197,3.9705,-.5695;4.1656,3.4475,.8563;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.065047"
                              y3="-0.611833"
                              z3="2.252586"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.664738"
                              y3="-0.3469"
                              z3="1.281659"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.625021"
                              y3="0.17682"
                              z3="1.180311"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.216171"
                              y3="0.322728"
                              z3="2.07697"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.183911"
                              y3="0.465475"
                              z3="-0.06555"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.203745"
                              y3="0.824876"
                              z3="-0.129105"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.431894"
                              y3="0.293375"
                              z3="-1.209355"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.851355"
                              y3="0.512998"
                              z3="-2.183875"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.893606"
                              y3="-0.158816"
                              z3="-1.105799"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.488778"
                              y3="-0.293813"
                              z3="-2.001892"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.425132"
                              y3="-0.518656"
                              z3="0.139934"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.429343"
                              y3="-0.920399"
                              z3="0.199904"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.946186"
                              y3="2.46561"
                              z3="0.399025"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.470822"
                              y3="2.126217"
                              z3="-0.480206"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.558644"
                              y3="3.44616"
                              z3="0.11729"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.017672"
                              y3="3.96439"
                              z3="-0.550393"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.163068"
                              y3="3.412681"
                              z3="0.865024"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.065,-.6118,2.2526;.6647,-.3469,1.2817;-.625,.1768,1.1803;-1.2162,.3227,2.077;-1.1839,.4655,-.0655;-2.2037,.8249,-.1291;-.4319,.2934,-1.2094;-.8514,.513,-2.1839;.8936,-.1588,-1.1058;1.4888,-.2938,-2.0019;1.4251,-.5187,.1399;2.4293,-.9204,.1999;.9462,2.4656,.399;1.4708,2.1262,-.4802;3.5586,3.4462,.1173;4.0177,3.9644,-.5504;4.1631,3.4127,.865;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.079709"
                              y3="-0.590107"
                              z3="2.251057"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.674149"
                              y3="-0.332672"
                              z3="1.280289"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.619131"
                              y3="0.182386"
                              z3="1.181092"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.207882"
                              y3="0.329309"
                              z3="2.079165"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.184416"
                              y3="0.4608"
                              z3="-0.064404"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.206777"
                              y3="0.813298"
                              z3="-0.126062"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.435454"
                              y3="0.287403"
                              z3="-1.2100"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.859816"
                              y3="0.499014"
                              z3="-2.184162"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.893225"
                              y3="-0.155067"
                              z3="-1.109125"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.486462"
                              y3="-0.290688"
                              z3="-2.006314"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.431451"
                              y3="-0.505024"
                              z3="0.136742"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.438542"
                              y3="-0.899585"
                              z3="0.195131"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.931953"
                              y3="2.475512"
                              z3="0.383093"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.458951"
                              y3="2.135905"
                              z3="-0.494838"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.554421"
                              y3="3.425094"
                              z3="0.128975"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.01893"
                              y3="3.946828"
                              z3="-0.531938"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.156623"
                              y3="3.378505"
                              z3="0.877829"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0797,-.5901,2.2511;.6741,-.3327,1.2803;-.6191,.1824,1.1811;-1.2079,.3293,2.0792;-1.1844,.4608,-.0644;-2.2068,.8133,-.1261;-.4355,.2874,-1.21;-.8598,.499,-2.1842;.8932,-.1551,-1.1091;1.4865,-.2907,-2.0063;1.4315,-.505,.1367;2.4385,-.8996,.1951;.932,2.4755,.3831;1.459,2.1359,-.4948;3.5544,3.4251,.129;4.0189,3.9468,-.5319;4.1566,3.3785,.8778;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.089176"
                              y3="-0.576006"
                              z3="2.256593"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.680403"
                              y3="-0.32358"
                              z3="1.285917"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.617367"
                              y3="0.18604"
                              z3="1.188117"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.204124"
                              y3="0.333241"
                              z3="2.087432"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.189565"
                              y3="0.457939"
                              z3="-0.064753"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.213691"
                              y3="0.805284"
                              z3="-0.126227"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.437255"
                              y3="0.283685"
                              z3="-1.218584"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.862676"
                              y3="0.489832"
                              z3="-2.19348"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.895208"
                              y3="-0.149609"
                              z3="-1.11661"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.486987"
                              y3="-0.282858"
                              z3="-2.014397"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.440423"
                              y3="-0.495855"
                              z3="0.136249"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.450456"
                              y3="-0.883997"
                              z3="0.194076"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.917888"
                              y3="2.479334"
                              z3="0.37572"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.449349"
                              y3="2.141682"
                              z3="-0.496448"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.547344"
                              y3="3.424355"
                              z3="0.138572"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.022565"
                              y3="3.929049"
                              z3="-0.524056"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.15582"
                              y3="3.342374"
                              z3="0.878407"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.0892,-.576,2.2566;.6804,-.3236,1.2859;-.6174,.186,1.1881;-1.2041,.3332,2.0874;-1.1896,.4579,-.0648;-2.2137,.8053,-.1262;-.4373,.2837,-1.2186;-.8627,.4898,-2.1935;.8952,-.1496,-1.1166;1.487,-.2829,-2.0144;1.4404,-.4959,.1362;2.4505,-.884,.1941;.9179,2.4793,.3757;1.4493,2.1417,-.4964;3.5473,3.4244,.1386;4.0226,3.929,-.5241;4.1558,3.3424,.8784;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.102877"
                              y3="-0.554687"
                              z3="2.254186"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.689165"
                              y3="-0.309814"
                              z3="1.283665"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.611647"
                              y3="0.191749"
                              z3="1.187684"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.196275"
                              y3="0.340445"
                              z3="2.088141"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.189401"
                              y3="0.453607"
                              z3="-0.063997"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.215731"
                              y3="0.794772"
                              z3="-0.123526"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.44165"
                              y3="0.277142"
                              z3="-1.218245"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.872448"
                              y3="0.475168"
                              z3="-2.192439"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.894273"
                              y3="-0.147755"
                              z3="-1.11922"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.48432"
                              y3="-0.282693"
                              z3="-2.018038"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.445685"
                              y3="-0.482981"
                              z3="0.133037"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.458321"
                              y3="-0.864424"
                              z3="0.189427"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.901968"
                              y3="2.490559"
                              z3="0.3578"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.443084"
                              y3="2.149174"
                              z3="-0.5077"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.544646"
                              y3="3.40316"
                              z3="0.150497"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.019095"
                              y3="3.922235"
                              z3="-0.502031"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.154656"
                              y3="3.305253"
                              z3="0.887288"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1029,-.5547,2.2542;.6892,-.3098,1.2837;-.6116,.1917,1.1877;-1.1963,.3404,2.0881;-1.1894,.4536,-.064;-2.2157,.7948,-.1235;-.4416,.2771,-1.2182;-.8724,.4752,-2.1924;.8943,-.1478,-1.1192;1.4843,-.2827,-2.018;1.4457,-.483,.133;2.4583,-.8644,.1894;.902,2.4906,.3578;1.4431,2.1492,-.5077;3.5446,3.4032,.1505;4.0191,3.9222,-.502;4.1547,3.3053,.8873;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.113301"
                              y3="-0.534727"
                              z3="2.249125"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.695639"
                              y3="-0.293788"
                              z3="1.279234"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.609582"
                              y3="0.190169"
                              z3="1.181714"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.197222"
                              y3="0.331109"
                              z3="2.081485"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.18745"
                              y3="0.441519"
                              z3="-0.065912"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.218751"
                              y3="0.767293"
                              z3="-0.125811"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.436935"
                              y3="0.273238"
                              z3="-1.213743"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.869066"
                              y3="0.462841"
                              z3="-2.188978"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.898447"
                              y3="-0.129688"
                              z3="-1.11286"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.491983"
                              y3="-0.25728"
                              z3="-2.009994"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.4506"
                              y3="-0.455613"
                              z3="0.134794"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.467664"
                              y3="-0.824157"
                              z3="0.191673"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.869479"
                              y3="2.511087"
                              z3="0.363144"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.418653"
                              y3="2.183161"
                              z3="-0.505598"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.542517"
                              y3="3.357324"
                              z3="0.150821"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.020118"
                              y3="3.876897"
                              z3="-0.503621"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.161543"
                              y3="3.261524"
                              z3="0.881055"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1133,-.5347,2.2491;.6956,-.2938,1.2792;-.6096,.1902,1.1817;-1.1972,.3311,2.0815;-1.1874,.4415,-.0659;-2.2188,.7673,-.1258;-.4369,.2732,-1.2137;-.8691,.4628,-2.189;.8984,-.1297,-1.1129;1.492,-.2573,-2.01;1.4506,-.4556,.1348;2.4677,-.8242,.1917;.8695,2.5111,.3631;1.4187,2.1832,-.5056;3.5425,3.3573,.1508;4.0201,3.8769,-.5036;4.1615,3.2615,.8811;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.120134"
                              y3="-0.527945"
                              z3="2.250261"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.70208"
                              y3="-0.290388"
                              z3="1.279685"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.606485"
                              y3="0.193429"
                              z3="1.182038"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.193651"
                              y3="0.336315"
                              z3="2.08184"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.187405"
                              y3="0.443281"
                              z3="-0.06797"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.218957"
                              y3="0.768485"
                              z3="-0.126861"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.440452"
                              y3="0.276199"
                              z3="-1.215796"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.874924"
                              y3="0.465551"
                              z3="-2.19001"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.904119"
                              y3="-0.128548"
                              z3="-1.114218"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.499396"
                              y3="-0.255922"
                              z3="-2.010742"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.457135"
                              y3="-0.452799"
                              z3="0.134784"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.475124"
                              y3="-0.81882"
                              z3="0.192455"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.862113"
                              y3="2.510832"
                              z3="0.361094"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.414608"
                              y3="2.189296"
                              z3="-0.506965"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.538005"
                              y3="3.333526"
                              z3="0.153071"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.00187"
                              y3="3.862214"
                              z3="-0.501964"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.158231"
                              y3="3.256205"
                              z3="0.885828"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1201,-.5279,2.2503;.7021,-.2904,1.2797;-.6065,.1934,1.182;-1.1937,.3363,2.0818;-1.1874,.4433,-.068;-2.219,.7685,-.1269;-.4405,.2762,-1.2158;-.8749,.4656,-2.19;.9041,-.1285,-1.1142;1.4994,-.2559,-2.0107;1.4571,-.4528,.1348;2.4751,-.8188,.1925;.8621,2.5108,.3611;1.4146,2.1893,-.507;3.538,3.3335,.1531;4.0019,3.8622,-.502;4.1582,3.2562,.8858;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.133099"
                              y3="-0.507946"
                              z3="2.247198"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.710303"
                              y3="-0.277971"
                              z3="1.276863"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.599954"
                              y3="0.200464"
                              z3="1.182062"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.183901"
                              y3="0.346754"
                              z3="2.083403"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.186606"
                              y3="0.440854"
                              z3="-0.065884"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.219457"
                              y3="0.762392"
                              z3="-0.122269"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.44627"
                              y3="0.269078"
                              z3="-1.214465"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.887035"
                              y3="0.45077"
                              z3="-2.187297"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.901208"
                              y3="-0.130805"
                              z3="-1.118621"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.493207"
                              y3="-0.262426"
                              z3="-2.017087"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.461099"
                              y3="-0.444309"
                              z3="0.129924"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.480749"
                              y3="-0.806084"
                              z3="0.185602"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.852785"
                              y3="2.519282"
                              z3="0.339176"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.414159"
                              y3="2.189627"
                              z3="-0.523192"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.534367"
                              y3="3.3222"
                              z3="0.166777"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.000885"
                              y3="3.865441"
                              z3="-0.474321"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.152301"
                              y3="3.223591"
                              z3="0.898661"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1331,-.5079,2.2472;.7103,-.278,1.2769;-.6,.2005,1.1821;-1.1839,.3468,2.0834;-1.1866,.4409,-.0659;-2.2195,.7624,-.1223;-.4463,.2691,-1.2145;-.887,.4508,-2.1873;.9012,-.1308,-1.1186;1.4932,-.2624,-2.0171;1.4611,-.4443,.1299;2.4807,-.8061,.1856;.8528,2.5193,.3392;1.4142,2.1896,-.5232;3.5344,3.3222,.1668;4.0009,3.8654,-.4743;4.1523,3.2236,.8987;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.13946"
                              y3="-0.497146"
                              z3="2.24529"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.71414"
                              y3="-0.270936"
                              z3="1.275182"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.59689"
                              y3="0.203439"
                              z3="1.181924"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.179485"
                              y3="0.350546"
                              z3="2.0840"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.186076"
                              y3="0.43866"
                              z3="-0.064666"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.219902"
                              y3="0.757273"
                              z3="-0.11993"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.448124"
                              y3="0.265082"
                              z3="-1.213667"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.891774"
                              y3="0.442403"
                              z3="-2.185986"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.899536"
                              y3="-0.130514"
                              z3="-1.120576"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.49007"
                              y3="-0.263533"
                              z3="-2.019815"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.462904"
                              y3="-0.438157"
                              z3="0.127414"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.483647"
                              y3="-0.796919"
                              z3="0.182056"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.8457"
                              y3="2.525038"
                              z3="0.328726"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.412791"
                              y3="2.19155"
                              z3="-0.529072"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.53319"
                              y3="3.314608"
                              z3="0.172967"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.002306"
                              y3="3.863257"
                              z3="-0.461917"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.149446"
                              y3="3.206259"
                              z3="0.904599"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1395,-.4971,2.2453;.7141,-.2709,1.2752;-.5969,.2034,1.1819;-1.1795,.3505,2.084;-1.1861,.4387,-.0647;-2.2199,.7573,-.1199;-.4481,.2651,-1.2137;-.8918,.4424,-2.186;.8995,-.1305,-1.1206;1.4901,-.2635,-2.0198;1.4629,-.4382,.1274;2.4836,-.7969,.1821;.8457,2.525,.3287;1.4128,2.1915,-.5291;3.5332,3.3146,.173;4.0023,3.8633,-.4619;4.1494,3.2063,.9046;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.137467"
                              y3="-0.498512"
                              z3="2.246555"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.712832"
                              y3="-0.271755"
                              z3="1.276281"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.598334"
                              y3="0.20195"
                              z3="1.182079"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.181923"
                              y3="0.34799"
                              z3="2.083678"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.18649"
                              y3="0.438177"
                              z3="-0.065271"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.220318"
                              y3="0.75666"
                              z3="-0.121304"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.447334"
                              y3="0.265708"
                              z3="-1.214513"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.890217"
                              y3="0.443732"
                              z3="-2.187048"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.900071"
                              y3="-0.129584"
                              z3="-1.120114"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.491127"
                              y3="-0.261551"
                              z3="-2.01921"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.462919"
                              y3="-0.437719"
                              z3="0.128518"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.483853"
                              y3="-0.795974"
                              z3="0.183523"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.843598"
                              y3="2.525404"
                              z3="0.331554"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.413504"
                              y3="2.19104"
                              z3="-0.523034"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.535146"
                              y3="3.314737"
                              z3="0.169853"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.002123"
                              y3="3.865609"
                              z3="-0.464771"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.152917"
                              y3="3.204997"
                              z3="0.899755"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1375,-.4985,2.2466;.7128,-.2718,1.2763;-.5983,.2019,1.1821;-1.1819,.348,2.0837;-1.1865,.4382,-.0653;-2.2203,.7567,-.1213;-.4473,.2657,-1.2145;-.8902,.4437,-2.187;.9001,-.1296,-1.1201;1.4911,-.2616,-2.0192;1.4629,-.4377,.1285;2.4839,-.796,.1835;.8436,2.5254,.3316;1.4135,2.191,-.523;3.5351,3.3147,.1699;4.0021,3.8656,-.4648;4.1529,3.205,.8998;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.134538"
                              y3="-0.501628"
                              z3="2.248008"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.710965"
                              y3="-0.273685"
                              z3="1.277553"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.600208"
                              y3="0.199981"
                              z3="1.182206"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.184988"
                              y3="0.344789"
                              z3="2.083227"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.186977"
                              y3="0.437996"
                              z3="-0.06608"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.220685"
                              y3="0.75672"
                              z3="-0.123002"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.446177"
                              y3="0.26701"
                              z3="-1.215444"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.8878"
                              y3="0.446443"
                              z3="-2.188291"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.900944"
                              y3="-0.128516"
                              z3="-1.119235"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.492822"
                              y3="-0.259118"
                              z3="-2.017992"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.462634"
                              y3="-0.438158"
                              z3="0.130026"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.483575"
                              y3="-0.796363"
                              z3="0.185576"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.842822"
                              y3="2.524833"
                              z3="0.336241"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.413999"
                              y3="2.190674"
                              z3="-0.516418"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.537045"
                              y3="3.315871"
                              z3="0.165962"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.00174"
                              y3="3.867133"
                              z3="-0.470023"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.156688"
                              y3="3.206927"
                              z3="0.894217"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1345,-.5016,2.248;.711,-.2737,1.2776;-.6002,.2,1.1822;-1.185,.3448,2.0832;-1.187,.438,-.0661;-2.2207,.7567,-.123;-.4462,.267,-1.2154;-.8878,.4464,-2.1883;.9009,-.1285,-1.1192;1.4928,-.2591,-2.018;1.4626,-.4382,.13;2.4836,-.7964,.1856;.8428,2.5248,.3362;1.414,2.1907,-.5164;3.537,3.3159,.166;4.0017,3.8671,-.47;4.1567,3.2069,.8942;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.132148"
                              y3="-0.503808"
                              z3="2.249135"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.709382"
                              y3="-0.274925"
                              z3="1.278553"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.601772"
                              y3="0.198244"
                              z3="1.182288"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.187603"
                              y3="0.34179"
                              z3="2.082823"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.187338"
                              y3="0.437516"
                              z3="-0.06669"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.221061"
                              y3="0.756057"
                              z3="-0.124387"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.444874"
                              y3="0.267905"
                              z3="-1.216193"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.885375"
                              y3="0.448295"
                              z3="-2.189369"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.901602"
                              y3="-0.127167"
                              z3="-1.118421"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.494187"
                              y3="-0.256427"
                              z3="-2.016839"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.46237"
                              y3="-0.437874"
                              z3="0.131271"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.483399"
                              y3="-0.795754"
                              z3="0.187258"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.841555"
                              y3="2.524855"
                              z3="0.340135"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.413833"
                              y3="2.19101"
                              z3="-0.510575"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.538753"
                              y3="3.316108"
                              z3="0.162668"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.001747"
                              y3="3.867555"
                              z3="-0.474516"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.159986"
                              y3="3.207529"
                              z3="0.889391"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1321,-.5038,2.2491;.7094,-.2749,1.2786;-.6018,.1982,1.1823;-1.1876,.3418,2.0828;-1.1873,.4375,-.0667;-2.2211,.7561,-.1244;-.4449,.2679,-1.2162;-.8854,.4483,-2.1894;.9016,-.1272,-1.1184;1.4942,-.2564,-2.0168;1.4624,-.4379,.1313;2.4834,-.7958,.1873;.8416,2.5249,.3401;1.4138,2.191,-.5106;3.5388,3.3161,.1627;4.0017,3.8676,-.4745;4.16,3.2075,.8894;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.131246"
                              y3="-0.503608"
                              z3="2.249744"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.708682"
                              y3="-0.274564"
                              z3="1.279117"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.602623"
                              y3="0.197119"
                              z3="1.182361"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.189171"
                              y3="0.339491"
                              z3="2.08261"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.187606"
                              y3="0.436458"
                              z3="-0.066944"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.221608"
                              y3="0.754017"
                              z3="-0.125106"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.443835"
                              y3="0.267927"
                              z3="-1.216724"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.883769"
                              y3="0.448275"
                              z3="-2.190161"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.901875"
                              y3="-0.125509"
                              z3="-1.117963"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.494836"
                              y3="-0.253625"
                              z3="-2.016193"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.462473"
                              y3="-0.436081"
                              z3="0.131929"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.483834"
                              y3="-0.792931"
                              z3="0.188086"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.839023"
                              y3="2.526155"
                              z3="0.341828"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.412834"
                              y3="2.192221"
                              z3="-0.506637"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.540038"
                              y3="3.314546"
                              z3="0.160886"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.002539"
                              y3="3.866247"
                              z3="-0.476658"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.162171"
                              y3="3.204771"
                              z3="0.886356"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1312,-.5036,2.2497;.7087,-.2746,1.2791;-.6026,.1971,1.1824;-1.1892,.3395,2.0826;-1.1876,.4365,-.0669;-2.2216,.754,-.1251;-.4438,.2679,-1.2167;-.8838,.4483,-2.1902;.9019,-.1255,-1.118;1.4948,-.2536,-2.0162;1.4625,-.4361,.1319;2.4838,-.7929,.1881;.839,2.5262,.3418;1.4128,2.1922,-.5066;3.54,3.3145,.1609;4.0025,3.8662,-.4767;4.1622,3.2048,.8864;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.14706"
                              y3="-0.468186"
                              z3="2.25192"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.720191"
                              y3="-0.248922"
                              z3="1.280952"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.599693"
                              y3="0.195377"
                              z3="1.183247"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.189164"
                              y3="0.326842"
                              z3="2.083231"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.189076"
                              y3="0.420918"
                              z3="-0.066317"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.229336"
                              y3="0.717081"
                              z3="-0.125416"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.439926"
                              y3="0.264838"
                              z3="-1.217281"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.882133"
                              y3="0.43405"
                              z3="-2.191726"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.911276"
                              y3="-0.099687"
                              z3="-1.11741"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.505734"
                              y3="-0.217285"
                              z3="-2.016102"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.478384"
                              y3="-0.396852"
                              z3="0.133083"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.506821"
                              y3="-0.732805"
                              z3="0.189431"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.799258"
                              y3="2.554391"
                              z3="0.33879"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.375769"
                              y3="2.226084"
                              z3="-0.511527"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.533165"
                              y3="3.262721"
                              z3="0.160134"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.015556"
                              y3="3.79943"
                              z3="-0.474864"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.147054"
                              y3="3.122916"
                              z3="0.886387"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1471,-.4682,2.2519;.7202,-.2489,1.281;-.5997,.1954,1.1832;-1.1892,.3268,2.0832;-1.1891,.4209,-.0663;-2.2293,.7171,-.1254;-.4399,.2648,-1.2173;-.8821,.434,-2.1917;.9113,-.0997,-1.1174;1.5057,-.2173,-2.0161;1.4784,-.3969,.1331;2.5068,-.7328,.1894;.7993,2.5544,.3388;1.3758,2.2261,-.5115;3.5332,3.2627,.1601;4.0156,3.7994,-.4749;4.1471,3.1229,.8864;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.163991"
                              y3="-0.432222"
                              z3="2.253176"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.733088"
                              y3="-0.223069"
                              z3="1.281766"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.595233"
                              y3="0.194743"
                              z3="1.183053"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.187474"
                              y3="0.315911"
                              z3="2.082661"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.188592"
                              y3="0.406321"
                              z3="-0.066439"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.234557"
                              y3="0.681472"
                              z3="-0.126259"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.436533"
                              y3="0.262983"
                              z3="-1.216651"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.881944"
                              y3="0.421518"
                              z3="-2.191433"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.921632"
                              y3="-0.073741"
                              z3="-1.116219"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.518214"
                              y3="-0.180913"
                              z3="-2.014838"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.494367"
                              y3="-0.357559"
                              z3="0.134407"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.529418"
                              y3="-0.672456"
                              z3="0.191242"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.760106"
                              y3="2.580746"
                              z3="0.335052"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.33939"
                              y3="2.259578"
                              z3="-0.516997"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.522137"
                              y3="3.207473"
                              z3="0.160013"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.023954"
                              y3="3.729189"
                              z3="-0.47229"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.128976"
                              y3="3.040935"
                              z3="0.886285"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.164,-.4322,2.2532;.7331,-.2231,1.2818;-.5952,.1947,1.1831;-1.1875,.3159,2.0827;-1.1886,.4063,-.0664;-2.2346,.6815,-.1263;-.4365,.263,-1.2167;-.8819,.4215,-2.1914;.9216,-.0737,-1.1162;1.5182,-.1809,-2.0148;1.4944,-.3576,.1344;2.5294,-.6725,.1912;.7601,2.5807,.3351;1.3394,2.2596,-.517;3.5221,3.2075,.16;4.024,3.7292,-.4723;4.129,3.0409,.8863;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.187129"
                              y3="-0.393305"
                              z3="2.249876"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.749221"
                              y3="-0.196102"
                              z3="1.279111"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.585784"
                              y3="0.199101"
                              z3="1.183346"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.176853"
                              y3="0.314907"
                              z3="2.084424"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.186912"
                              y3="0.394704"
                              z3="-0.064324"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.23748"
                              y3="0.652355"
                              z3="-0.121474"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.438146"
                              y3="0.257288"
                              z3="-1.215998"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.890616"
                              y3="0.403097"
                              z3="-2.189497"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.926081"
                              y3="-0.055711"
                              z3="-1.119883"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.521238"
                              y3="-0.157561"
                              z3="-2.020194"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.508342"
                              y3="-0.322777"
                              z3="0.129805"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.548976"
                              y3="-0.619189"
                              z3="0.184141"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.724712"
                              y3="2.604545"
                              z3="0.316981"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.315004"
                              y3="2.283386"
                              z3="-0.529249"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.509979"
                              y3="3.157834"
                              z3="0.170774"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.035554"
                              y3="3.659354"
                              z3="-0.458575"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.100495"
                              y3="2.978986"
                              z3="0.907266"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.1871,-.3933,2.2499;.7492,-.1961,1.2791;-.5858,.1991,1.1833;-1.1769,.3149,2.0844;-1.1869,.3947,-.0643;-2.2375,.6524,-.1215;-.4381,.2573,-1.216;-.8906,.4031,-2.1895;.9261,-.0557,-1.1199;1.5212,-.1576,-2.0202;1.5083,-.3228,.1298;2.549,-.6192,.1841;.7247,2.6045,.317;1.315,2.2834,-.5292;3.51,3.1578,.1708;4.0356,3.6594,-.4586;4.1005,2.979,.9073;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.201511"
                              y3="-0.372121"
                              z3="2.246809"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.75904"
                              y3="-0.181108"
                              z3="1.276888"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.579864"
                              y3="0.200304"
                              z3="1.183584"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.170216"
                              y3="0.311727"
                              z3="2.085679"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.18579"
                              y3="0.387613"
                              z3="-0.06274"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.239038"
                              y3="0.634648"
                              z3="-0.117602"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.439294"
                              y3="0.254773"
                              z3="-1.215861"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.896293"
                              y3="0.393576"
                              z3="-2.188248"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.928189"
                              y3="-0.043406"
                              z3="-1.122705"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.522352"
                              y3="-0.140964"
                              z3="-2.024149"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.516556"
                              y3="-0.301017"
                              z3="0.125971"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.56067"
                              y3="-0.585535"
                              z3="0.17808"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.700751"
                              y3="2.619292"
                              z3="0.306271"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.302766"
                              y3="2.297029"
                              z3="-0.531377"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.503614"
                              y3="3.126746"
                              z3="0.175743"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.050448"
                              y3="3.595643"
                              z3="-0.460271"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.075539"
                              y3="2.96371"
                              z3="0.930457"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2015,-.3721,2.2468;.759,-.1811,1.2769;-.5799,.2003,1.1836;-1.1702,.3117,2.0857;-1.1858,.3876,-.0627;-2.239,.6346,-.1176;-.4393,.2548,-1.2159;-.8963,.3936,-2.1882;.9282,-.0434,-1.1227;1.5224,-.141,-2.0241;1.5166,-.301,.126;2.5607,-.5855,.1781;.7008,2.6193,.3063;1.3028,2.297,-.5314;3.5036,3.1267,.1757;4.0504,3.5956,-.4603;4.0755,2.9637,.9305;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.216122"
                              y3="-0.344164"
                              z3="2.245776"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.769848"
                              y3="-0.160861"
                              z3="1.276117"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.57467"
                              y3="0.19988"
                              z3="1.183569"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.166105"
                              y3="0.303105"
                              z3="2.085927"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.184248"
                              y3="0.376702"
                              z3="-0.062006"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.241206"
                              y3="0.607512"
                              z3="-0.11613"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.437187"
                              y3="0.253577"
                              z3="-1.215411"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.897324"
                              y3="0.384014"
                              z3="-2.187467"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.934568"
                              y3="-0.022837"
                              z3="-1.123278"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.529136"
                              y3="-0.112172"
                              z3="-2.025314"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.528073"
                              y3="-0.269912"
                              z3="0.124712"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.576712"
                              y3="-0.537454"
                              z3="0.175882"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.671474"
                              y3="2.638161"
                              z3="0.30271"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.277877"
                              y3="2.320318"
                              z3="-0.533824"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.494678"
                              y3="3.083013"
                              z3="0.175469"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.064667"
                              y3="3.51665"
                              z3="-0.464731"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.048525"
                              y3="2.925377"
                              z3="0.944529"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2161,-.3442,2.2458;.7698,-.1609,1.2761;-.5747,.1999,1.1836;-1.1661,.3031,2.0859;-1.1842,.3767,-.062;-2.2412,.6075,-.1161;-.4372,.2536,-1.2154;-.8973,.384,-2.1875;.9346,-.0228,-1.1233;1.5291,-.1122,-2.0253;1.5281,-.2699,.1247;2.5767,-.5375,.1759;.6715,2.6382,.3027;1.2779,2.3203,-.5338;3.4947,3.083,.1755;4.0647,3.5166,-.4647;4.0485,2.9254,.9445;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.228759"
                              y3="-0.314763"
                              z3="2.246999"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.780087"
                              y3="-0.139072"
                              z3="1.27704"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.570433"
                              y3="0.198203"
                              z3="1.183445"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.16437"
                              y3="0.290964"
                              z3="2.085293"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.181946"
                              y3="0.364454"
                              z3="-0.062314"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.242753"
                              y3="0.57663"
                              z3="-0.117229"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.431864"
                              y3="0.254214"
                              z3="-1.215028"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.893327"
                              y3="0.376504"
                              z3="-2.187514"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.944234"
                              y3="0.002533"
                              z3="-1.121648"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.540694"
                              y3="-0.075973"
                              z3="-2.023397"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.54098"
                              y3="-0.234647"
                              z3="0.12629"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.594292"
                              y3="-0.483012"
                              z3="0.177919"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.63945"
                              y3="2.658824"
                              z3="0.304724"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.247024"
                              y3="2.348168"
                              z3="-0.533421"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.48355"
                              y3="3.032093"
                              z3="0.169901"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.073088"
                              y3="3.434315"
                              z3="-0.47263"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.023473"
                              y3="2.871475"
                              z3="0.948101"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2288,-.3148,2.247;.7801,-.1391,1.277;-.5704,.1982,1.1834;-1.1644,.291,2.0853;-1.1819,.3645,-.0623;-2.2428,.5766,-.1172;-.4319,.2542,-1.215;-.8933,.3765,-2.1875;.9442,.0025,-1.1216;1.5407,-.076,-2.0234;1.541,-.2346,.1263;2.5943,-.483,.1779;.6394,2.6588,.3047;1.247,2.3482,-.5334;3.4836,3.0321,.1699;4.0731,3.4343,-.4726;4.0235,2.8715,.9481;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.2483"
                              y3="-0.273056"
                              z3="2.246528"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.795246"
                              y3="-0.109358"
                              z3="1.276511"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.561517"
                              y3="0.201574"
                              z3="1.183781"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.155774"
                              y3="0.286082"
                              z3="2.086227"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.177819"
                              y3="0.351562"
                              z3="-0.061174"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.242599"
                              y3="0.542894"
                              z3="-0.115533"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.427962"
                              y3="0.251656"
                              z3="-1.213983"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.89341"
                              y3="0.361621"
                              z3="-2.18604"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.953427"
                              y3="0.027812"
                              z3="-1.122322"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.549869"
                              y3="-0.041886"
                              z3="-2.024887"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.556331"
                              y3="-0.194157"
                              z3="0.125371"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.614404"
                              y3="-0.421016"
                              z3="0.176186"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.605094"
                              y3="2.682018"
                              z3="0.296102"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.213746"
                              y3="2.377069"
                              z3="-0.545239"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.466659"
                              y3="2.971389"
                              z3="0.172856"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.073222"
                              y3="3.36287"
                              z3="-0.460877"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.993722"
                              y3="2.783836"
                              z3="0.953025"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2483,-.2731,2.2465;.7952,-.1094,1.2765;-.5615,.2016,1.1838;-1.1558,.2861,2.0862;-1.1778,.3516,-.0612;-2.2426,.5429,-.1155;-.428,.2517,-1.214;-.8934,.3616,-2.186;.9534,.0278,-1.1223;1.5499,-.0419,-2.0249;1.5563,-.1942,.1254;2.6144,-.421,.1762;.6051,2.682,.2961;1.2137,2.3771,-.5452;3.4667,2.9714,.1729;4.0732,3.3629,-.4609;3.9937,2.7838,.953;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.259344"
                              y3="-0.242792"
                              z3="2.249432"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.804842"
                              y3="-0.086536"
                              z3="1.278865"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.557482"
                              y3="0.199216"
                              z3="1.184108"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.154664"
                              y3="0.271861"
                              z3="2.085654"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.174634"
                              y3="0.338714"
                              z3="-0.062104"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.242734"
                              y3="0.50997"
                              z3="-0.118012"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.420349"
                              y3="0.253379"
                              z3="-1.21423"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.885503"
                              y3="0.355224"
                              z3="-2.187312"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.96451"
                              y3="0.056413"
                              z3="-1.119491"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.563547"
                              y3="-0.00057"
                              z3="-2.021068"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.569286"
                              y3="-0.156048"
                              z3="0.128778"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.631537"
                              y3="-0.362056"
                              z3="0.180662"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.571804"
                              y3="2.70328"
                              z3="0.300005"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.182086"
                              y3="2.405221"
                              z3="-0.541098"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.453825"
                              y3="2.916253"
                              z3="0.16313"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.077513"
                              y3="3.276821"
                              z3="-0.471596"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.968009"
                              y3="2.722559"
                              z3="0.950809"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2593,-.2428,2.2494;.8048,-.0865,1.2789;-.5575,.1992,1.1841;-1.1547,.2719,2.0857;-1.1746,.3387,-.0621;-2.2427,.51,-.118;-.4203,.2534,-1.2142;-.8855,.3552,-2.1873;.9645,.0564,-1.1195;1.5635,-.0006,-2.0211;1.5693,-.156,.1288;2.6315,-.3621,.1807;.5718,2.7033,.3;1.1821,2.4052,-.5411;3.4538,2.9163,.1631;4.0775,3.2768,-.4716;3.968,2.7226,.9508;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.280142"
                              y3="-0.200249"
                              z3="2.247644"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.820533"
                              y3="-0.056687"
                              z3="1.277525"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.546699"
                              y3="0.204185"
                              z3="1.18555"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.142229"
                              y3="0.270548"
                              z3="2.088673"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.170208"
                              y3="0.326679"
                              z3="-0.059665"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.241371"
                              y3="0.478333"
                              z3="-0.113351"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.418329"
                              y3="0.249394"
                              z3="-1.213741"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.88841"
                              y3="0.338279"
                              z3="-2.185718"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.970902"
                              y3="0.079114"
                              z3="-1.1224"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.568526"
                              y3="0.029398"
                              z3="-2.025399"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.58297"
                              y3="-0.117334"
                              z3="0.125709"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.649019"
                              y3="-0.302001"
                              z3="0.175235"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.539922"
                              y3="2.723978"
                              z3="0.283251"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.154783"
                              y3="2.428765"
                              z3="-0.557121"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.437417"
                              y3="2.857754"
                              z3="0.170649"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.077305"
                              y3="3.216902"
                              z3="-0.449612"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.936667"
                              y3="2.633851"
                              z3="0.959301"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2801,-.2002,2.2476;.8205,-.0567,1.2775;-.5467,.2042,1.1856;-1.1422,.2705,2.0887;-1.1702,.3267,-.0597;-2.2414,.4783,-.1134;-.4183,.2494,-1.2137;-.8884,.3383,-2.1857;.9709,.0791,-1.1224;1.5685,.0294,-2.0254;1.583,-.1173,.1257;2.649,-.302,.1752;.5399,2.724,.2833;1.1548,2.4288,-.5571;3.4374,2.8578,.1706;4.0773,3.2169,-.4496;3.9367,2.6339,.9593;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.281093"
                              y3="-0.20494"
                              z3="2.249906"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.824193"
                              y3="-0.060155"
                              z3="1.278682"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.542086"
                              y3="0.20697"
                              z3="1.185112"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.139107"
                              y3="0.27614"
                              z3="2.087078"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164169"
                              y3="0.330785"
                              z3="-0.059576"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.235015"
                              y3="0.485497"
                              z3="-0.111293"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.414272"
                              y3="0.257246"
                              z3="-1.212631"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.886197"
                              y3="0.350466"
                              z3="-2.1833"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.975613"
                              y3="0.08073"
                              z3="-1.121529"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.57418"
                              y3="0.030378"
                              z3="-2.023876"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.586914"
                              y3="-0.120174"
                              z3="0.127156"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.65275"
                              y3="-0.305794"
                              z3="0.177315"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.538852"
                              y3="2.714677"
                              z3="0.277839"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.150619"
                              y3="2.431268"
                              z3="-0.567174"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.422676"
                              y3="2.841039"
                              z3="0.175394"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.050364"
                              y3="3.203224"
                              z3="-0.453533"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.93453"
                              y3="2.643553"
                              z3="0.96096"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2811,-.2049,2.2499;.8242,-.0602,1.2787;-.5421,.207,1.1851;-1.1391,.2761,2.0871;-1.1642,.3308,-.0596;-2.235,.4855,-.1113;-.4143,.2572,-1.2126;-.8862,.3505,-2.1833;.9756,.0807,-1.1215;1.5742,.0304,-2.0239;1.5869,-.1202,.1272;2.6528,-.3058,.1773;.5389,2.7147,.2778;1.1506,2.4313,-.5672;3.4227,2.841,.1754;4.0504,3.2032,-.4535;3.9345,2.6436,.961;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.285526"
                              y3="-0.196882"
                              z3="2.250958"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.828134"
                              y3="-0.053883"
                              z3="1.279689"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.540287"
                              y3="0.205531"
                              z3="1.186587"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.136862"
                              y3="0.27097"
                              z3="2.089155"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164574"
                              y3="0.326486"
                              z3="-0.058899"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236364"
                              y3="0.474447"
                              z3="-0.110062"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.412795"
                              y3="0.259222"
                              z3="-1.213191"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.883776"
                              y3="0.351068"
                              z3="-2.184482"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.978747"
                              y3="0.091912"
                              z3="-1.121365"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.57716"
                              y3="0.046585"
                              z3="-2.02389"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.591321"
                              y3="-0.109644"
                              z3="0.12778"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.657912"
                              y3="-0.288803"
                              z3="0.177454"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.53316"
                              y3="2.716608"
                              z3="0.278465"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.133947"
                              y3="2.441588"
                              z3="-0.57668"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.42065"
                              y3="2.815846"
                              z3="0.170805"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.057858"
                              y3="3.163115"
                              z3="-0.457604"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.92118"
                              y3="2.646743"
                              z3="0.971812"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2855,-.1969,2.251;.8281,-.0539,1.2797;-.5403,.2055,1.1866;-1.1369,.271,2.0892;-1.1646,.3265,-.0589;-2.2364,.4744,-.1101;-.4128,.2592,-1.2132;-.8838,.3511,-2.1845;.9787,.0919,-1.1214;1.5772,.0466,-2.0239;1.5913,-.1096,.1278;2.6579,-.2888,.1775;.5332,2.7166,.2785;1.1339,2.4416,-.5767;3.4207,2.8158,.1708;4.0579,3.1631,-.4576;3.9212,2.6467,.9718;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.293151"
                              y3="-0.188924"
                              z3="2.248543"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.83343"
                              y3="-0.047936"
                              z3="1.278074"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.53649"
                              y3="0.207831"
                              z3="1.187833"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.130214"
                              y3="0.273186"
                              z3="2.092312"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164935"
                              y3="0.325469"
                              z3="-0.057488"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.237162"
                              y3="0.4704"
                              z3="-0.107427"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.413517"
                              y3="0.258754"
                              z3="-1.213483"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.884818"
                              y3="0.348542"
                              z3="-2.184849"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.979382"
                              y3="0.096319"
                              z3="-1.123283"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.576118"
                              y3="0.052146"
                              z3="-2.026857"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.594524"
                              y3="-0.104764"
                              z3="0.125092"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.661425"
                              y3="-0.281134"
                              z3="0.173104"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.53118"
                              y3="2.71578"
                              z3="0.276183"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.121118"
                              y3="2.447775"
                              z3="-0.588372"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.419327"
                              y3="2.788933"
                              z3="0.169292"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.063676"
                              y3="3.144651"
                              z3="-0.449377"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.904746"
                              y3="2.65388"
                              z3="0.987234"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2932,-.1889,2.2485;.8334,-.0479,1.2781;-.5365,.2078,1.1878;-1.1302,.2732,2.0923;-1.1649,.3255,-.0575;-2.2372,.4704,-.1074;-.4135,.2588,-1.2135;-.8848,.3485,-2.1848;.9794,.0963,-1.1233;1.5761,.0521,-2.0269;1.5945,-.1048,.1251;2.6614,-.2811,.1731;.5312,2.7158,.2762;1.1211,2.4478,-.5884;3.4193,2.7889,.1693;4.0637,3.1447,-.4494;3.9047,2.6539,.9872;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.297236"
                              y3="-0.184805"
                              z3="2.247119"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.836337"
                              y3="-0.044223"
                              z3="1.277143"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.534754"
                              y3="0.208686"
                              z3="1.188286"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.126919"
                              y3="0.272953"
                              z3="2.093886"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.165228"
                              y3="0.324989"
                              z3="-0.057127"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.237755"
                              y3="0.467468"
                              z3="-0.106948"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.412438"
                              y3="0.259553"
                              z3="-1.213613"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.882413"
                              y3="0.34846"
                              z3="-2.18574"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.981094"
                              y3="0.101013"
                              z3="-1.123352"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.57723"
                              y3="0.058519"
                              z3="-2.0274"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.596815"
                              y3="-0.101218"
                              z3="0.12414"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.663993"
                              y3="-0.2758"
                              z3="0.171544"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.531391"
                              y3="2.713968"
                              z3="0.281187"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.108762"
                              y3="2.454048"
                              z3="-0.594644"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.419249"
                              y3="2.766858"
                              z3="0.164943"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.066706"
                              y3="3.123423"
                              z3="-0.449679"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.891635"
                              y3="2.667016"
                              z3="0.996784"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2972,-.1848,2.2471;.8363,-.0442,1.2771;-.5348,.2087,1.1883;-1.1269,.273,2.0939;-1.1652,.325,-.0571;-2.2378,.4675,-.1069;-.4124,.2596,-1.2136;-.8824,.3485,-2.1857;.9811,.101,-1.1234;1.5772,.0585,-2.0274;1.5968,-.1012,.1241;2.664,-.2758,.1715;.5314,2.714,.2812;1.1088,2.454,-.5946;3.4192,2.7669,.1649;4.0667,3.1234,-.4497;3.8916,2.667,.9968;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.297533"
                              y3="-0.185034"
                              z3="2.247554"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.836862"
                              y3="-0.043724"
                              z3="1.277575"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.534723"
                              y3="0.208013"
                              z3="1.188477"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.127078"
                              y3="0.270792"
                              z3="2.094058"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164722"
                              y3="0.324843"
                              z3="-0.056964"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.237324"
                              y3="0.466357"
                              z3="-0.107687"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.41072"
                              y3="0.261021"
                              z3="-1.212959"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.879854"
                              y3="0.350619"
                              z3="-2.185447"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.982786"
                              y3="0.103906"
                              z3="-1.122081"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.579127"
                              y3="0.063065"
                              z3="-2.025984"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.597939"
                              y3="-0.099645"
                              z3="0.125044"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.665249"
                              y3="-0.273476"
                              z3="0.172725"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.530999"
                              y3="2.715387"
                              z3="0.283667"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.102421"
                              y3="2.456481"
                              z3="-0.595401"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.420672"
                              y3="2.752875"
                              z3="0.157944"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.069261"
                              y3="3.117067"
                              z3="-0.451782"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.88251"
                              y3="2.672363"
                              z3="0.997792"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2975,-.185,2.2476;.8369,-.0437,1.2776;-.5347,.208,1.1885;-1.1271,.2708,2.0941;-1.1647,.3248,-.057;-2.2373,.4664,-.1077;-.4107,.261,-1.213;-.8799,.3506,-2.1854;.9828,.1039,-1.1221;1.5791,.0631,-2.026;1.5979,-.0996,.125;2.6652,-.2735,.1727;.531,2.7154,.2837;1.1024,2.4565,-.5954;3.4207,2.7529,.1579;4.0693,3.1171,-.4518;3.8825,2.6724,.9978;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.294003"
                              y3="-0.190487"
                              z3="2.249063"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.835025"
                              y3="-0.046858"
                              z3="1.27862"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.536359"
                              y3="0.205923"
                              z3="1.187887"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.130089"
                              y3="0.267111"
                              z3="2.092678"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164172"
                              y3="0.325551"
                              z3="-0.057529"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236639"
                              y3="0.467576"
                              z3="-0.109509"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.408373"
                              y3="0.26409"
                              z3="-1.212059"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.875939"
                              y3="0.356187"
                              z3="-2.185083"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.984901"
                              y3="0.105828"
                              z3="-1.119631"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.58225"
                              y3="0.066244"
                              z3="-2.023009"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.597869"
                              y3="-0.101315"
                              z3="0.127414"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.665003"
                              y3="-0.27623"
                              z3="0.1764"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.534755"
                              y3="2.714283"
                              z3="0.290432"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.099401"
                              y3="2.457538"
                              z3="-0.594466"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.421925"
                              y3="2.748858"
                              z3="0.151958"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.067365"
                              y3="3.110238"
                              z3="-0.461704"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.880014"
                              y3="2.686373"
                              z3="0.995068"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.294,-.1905,2.2491;.835,-.0469,1.2786;-.5364,.2059,1.1879;-1.1301,.2671,2.0927;-1.1642,.3256,-.0575;-2.2366,.4676,-.1095;-.4084,.2641,-1.2121;-.8759,.3562,-2.1851;.9849,.1058,-1.1196;1.5822,.0662,-2.023;1.5979,-.1013,.1274;2.665,-.2762,.1764;.5348,2.7143,.2904;1.0994,2.4575,-.5945;3.4219,2.7489,.152;4.0674,3.1102,-.4617;3.88,2.6864,.9951;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.287762"
                              y3="-0.196386"
                              z3="2.25216"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.831259"
                              y3="-0.05052"
                              z3="1.280879"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.53994"
                              y3="0.20253"
                              z3="1.187324"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.135957"
                              y3="0.261489"
                              z3="2.09076"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164659"
                              y3="0.325231"
                              z3="-0.059173"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.237002"
                              y3="0.46735"
                              z3="-0.113318"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.405776"
                              y3="0.266904"
                              z3="-1.211988"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.870869"
                              y3="0.361559"
                              z3="-2.185958"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.987189"
                              y3="0.108078"
                              z3="-1.116384"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.58664"
                              y3="0.070674"
                              z3="-2.018487"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.597044"
                              y3="-0.102241"
                              z3="0.131446"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.664131"
                              y3="-0.277214"
                              z3="0.182709"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.536597"
                              y3="2.713535"
                              z3="0.299405"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.098382"
                              y3="2.458291"
                              z3="-0.587462"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.424868"
                              y3="2.748005"
                              z3="0.143926"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.064962"
                              y3="3.108879"
                              z3="-0.47492"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.886308"
                              y3="2.694748"
                              z3="0.985612"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2878,-.1964,2.2522;.8313,-.0505,1.2809;-.5399,.2025,1.1873;-1.136,.2615,2.0908;-1.1647,.3252,-.0592;-2.237,.4673,-.1133;-.4058,.2669,-1.212;-.8709,.3616,-2.186;.9872,.1081,-1.1164;1.5866,.0707,-2.0185;1.597,-.1022,.1314;2.6641,-.2772,.1827;.5366,2.7135,.2994;1.0984,2.4583,-.5875;3.4249,2.748,.1439;4.065,3.1089,-.4749;3.8863,2.6947,.9856;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.277937"
                              y3="-0.203815"
                              z3="2.257979"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.825853"
                              y3="-0.054817"
                              z3="1.285101"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.545313"
                              y3="0.197051"
                              z3="1.186423"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.145394"
                              y3="0.251665"
                              z3="2.087443"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164589"
                              y3="0.324066"
                              z3="-0.062043"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236845"
                              y3="0.465138"
                              z3="-0.120392"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.400501"
                              y3="0.272205"
                              z3="-1.211563"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.86154"
                              y3="0.370893"
                              z3="-2.187072"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.992464"
                              y3="0.114047"
                              z3="-1.110487"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.595889"
                              y3="0.081276"
                              z3="-2.010125"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.59695"
                              y3="-0.101109"
                              z3="0.139038"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.664034"
                              y3="-0.274727"
                              z3="0.194479"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.536615"
                              y3="2.713093"
                              z3="0.314317"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.093661"
                              y3="2.461809"
                              z3="-0.576651"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.427654"
                              y3="2.739566"
                              z3="0.129129"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.058592"
                              y3="3.104564"
                              z3="-0.496605"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.895473"
                              y3="2.700006"
                              z3="0.967558"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2779,-.2038,2.258;.8259,-.0548,1.2851;-.5453,.1971,1.1864;-1.1454,.2517,2.0874;-1.1646,.3241,-.062;-2.2368,.4651,-.1204;-.4005,.2722,-1.2116;-.8615,.3709,-2.1871;.9925,.114,-1.1105;1.5959,.0813,-2.0101;1.597,-.1011,.139;2.664,-.2747,.1945;.5366,2.7131,.3143;1.0937,2.4618,-.5767;3.4277,2.7396,.1291;4.0586,3.1046,-.4966;3.8955,2.7,.9676;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.265907"
                              y3="-0.215002"
                              z3="2.264691"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.819054"
                              y3="-0.061467"
                              z3="1.290095"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.551961"
                              y3="0.190866"
                              z3="1.185567"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.156452"
                              y3="0.241183"
                              z3="2.083888"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164828"
                              y3="0.323778"
                              z3="-0.065576"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236739"
                              y3="0.46512"
                              z3="-0.12924"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.39441"
                              y3="0.278409"
                              z3="-1.211295"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.850166"
                              y3="0.382614"
                              z3="-2.188725"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.998411"
                              y3="0.119213"
                              z3="-1.103695"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.606466"
                              y3="0.091249"
                              z3="-2.000317"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.59624"
                              y3="-0.102919"
                              z3="0.147916"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.662898"
                              y3="-0.277093"
                              z3="0.208175"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.537482"
                              y3="2.710154"
                              z3="0.333449"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.088847"
                              y3="2.465467"
                              z3="-0.563035"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.430759"
                              y3="2.738566"
                              z3="0.112035"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.053163"
                              y3="3.100971"
                              z3="-0.523769"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.906267"
                              y3="2.7098"
                              z3="0.946365"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2659,-.215,2.2647;.8191,-.0615,1.2901;-.552,.1909,1.1856;-1.1565,.2412,2.0839;-1.1648,.3238,-.0656;-2.2367,.4651,-.1292;-.3944,.2784,-1.2113;-.8502,.3826,-2.1887;.9984,.1192,-1.1037;1.6065,.0912,-2.0003;1.5962,-.1029,.1479;2.6629,-.2771,.2082;.5375,2.7102,.3334;1.0888,2.4655,-.563;3.4308,2.7386,.112;4.0532,3.101,-.5238;3.9063,2.7098,.9464;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.270765"
                              y3="-0.209917"
                              z3="2.261824"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.821839"
                              y3="-0.058281"
                              z3="1.287888"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.549017"
                              y3="0.193344"
                              z3="1.185779"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.151628"
                              y3="0.245196"
                              z3="2.085271"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164414"
                              y3="0.323789"
                              z3="-0.064197"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236477"
                              y3="0.464858"
                              z3="-0.125987"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.396778"
                              y3="0.275878"
                              z3="-1.211485"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.854862"
                              y3="0.377814"
                              z3="-2.188054"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.996254"
                              y3="0.11746"
                              z3="-1.106657"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.602812"
                              y3="0.087803"
                              z3="-2.004336"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.596531"
                              y3="-0.101515"
                              z3="0.144366"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.663344"
                              y3="-0.275292"
                              z3="0.202786"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.533703"
                              y3="2.711148"
                              z3="0.325716"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.090899"
                              y3="2.464685"
                              z3="-0.566848"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.429484"
                              y3="2.737959"
                              z3="0.11939"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.055223"
                              y3="3.099633"
                              z3="-0.514058"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.903261"
                              y3="2.706348"
                              z3="0.955131"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2708,-.2099,2.2618;.8218,-.0583,1.2879;-.549,.1933,1.1858;-1.1516,.2452,2.0853;-1.1644,.3238,-.0642;-2.2365,.4649,-.126;-.3968,.2759,-1.2115;-.8549,.3778,-2.1881;.9963,.1175,-1.1067;1.6028,.0878,-2.0043;1.5965,-.1015,.1444;2.6633,-.2753,.2028;.5337,2.7111,.3257;1.0909,2.4647,-.5668;3.4295,2.738,.1194;4.0552,3.0996,-.5141;3.9033,2.7063,.9551;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.275142"
                              y3="-0.2063"
                              z3="2.259564"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.824335"
                              y3="-0.056047"
                              z3="1.286288"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.546787"
                              y3="0.195225"
                              z3="1.18617"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.147911"
                              y3="0.248268"
                              z3="2.086587"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164439"
                              y3="0.323777"
                              z3="-0.063115"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.23664"
                              y3="0.46455"
                              z3="-0.123183"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.398829"
                              y3="0.273974"
                              z3="-1.211711"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.858597"
                              y3="0.374121"
                              z3="-2.187669"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.994351"
                              y3="0.116335"
                              z3="-1.109004"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.599307"
                              y3="0.085411"
                              z3="-2.007677"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.5970"
                              y3="-0.100574"
                              z3="0.141372"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.66396"
                              y3="-0.27392"
                              z3="0.19809"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.532541"
                              y3="2.71173"
                              z3="0.319874"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.092326"
                              y3="2.464051"
                              z3="-0.570784"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.428496"
                              y3="2.737916"
                              z3="0.124919"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.058631"
                              y3="3.096042"
                              z3="-0.506298"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.898053"
                              y3="2.706351"
                              z3="0.963106"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2751,-.2063,2.2596;.8243,-.056,1.2863;-.5468,.1952,1.1862;-1.1479,.2483,2.0866;-1.1644,.3238,-.0631;-2.2366,.4646,-.1232;-.3988,.274,-1.2117;-.8586,.3741,-2.1877;.9944,.1163,-1.109;1.5993,.0854,-2.0077;1.597,-.1006,.1414;2.664,-.2739,.1981;.5325,2.7117,.3199;1.0923,2.4641,-.5708;3.4285,2.7379,.1249;4.0586,3.096,-.5063;3.8981,2.7064,.9631;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.27133"
                              y3="-0.209462"
                              z3="2.261816"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.822212"
                              y3="-0.05789"
                              z3="1.28796"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.548942"
                              y3="0.193404"
                              z3="1.185849"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.151567"
                              y3="0.245099"
                              z3="2.085342"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164496"
                              y3="0.323644"
                              z3="-0.064261"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.23661"
                              y3="0.464324"
                              z3="-0.126005"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.396739"
                              y3="0.275904"
                              z3="-1.211551"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.854681"
                              y3="0.377637"
                              z3="-2.188208"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.996347"
                              y3="0.118107"
                              z3="-1.106645"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.60274"
                              y3="0.088684"
                              z3="-2.004369"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.596863"
                              y3="-0.100955"
                              z3="0.144334"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.663699"
                              y3="-0.274422"
                              z3="0.202645"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.53324"
                              y3="2.710914"
                              z3="0.326064"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.090076"
                              y3="2.46534"
                              z3="-0.567103"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.429362"
                              y3="2.7367"
                              z3="0.119255"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.056042"
                              y3="3.097067"
                              z3="-0.514245"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.902062"
                              y3="2.706815"
                              z3="0.955652"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2713,-.2095,2.2618;.8222,-.0579,1.288;-.5489,.1934,1.1858;-1.1516,.2451,2.0853;-1.1645,.3236,-.0643;-2.2366,.4643,-.126;-.3967,.2759,-1.2116;-.8547,.3776,-2.1882;.9963,.1181,-1.1066;1.6027,.0887,-2.0044;1.5969,-.101,.1443;2.6637,-.2744,.2026;.5332,2.7109,.3261;1.0901,2.4653,-.5671;3.4294,2.7367,.1193;4.056,3.0971,-.5142;3.9021,2.7068,.9557;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.276771"
                              y3="-0.205406"
                              z3="2.258486"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.825173"
                              y3="-0.055596"
                              z3="1.285512"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.545952"
                              y3="0.195901"
                              z3="1.186298"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.146416"
                              y3="0.24957"
                              z3="2.08712"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164584"
                              y3="0.32389"
                              z3="-0.062661"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.23681"
                              y3="0.464842"
                              z3="-0.121901"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.399957"
                              y3="0.27314"
                              z3="-1.211873"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.860496"
                              y3="0.372687"
                              z3="-2.187524"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.99324"
                              y3="0.115463"
                              z3="-1.110142"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.597478"
                              y3="0.083885"
                              z3="-2.009262"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.596934"
                              y3="-0.100737"
                              z3="0.139961"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.663927"
                              y3="-0.27405"
                              z3="0.195955"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.532336"
                              y3="2.711798"
                              z3="0.317319"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.093743"
                              y3="2.463156"
                              z3="-0.57208"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.428831"
                              y3="2.738022"
                              z3="0.127604"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.060271"
                              y3="3.094591"
                              z3="-0.503279"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.896449"
                              y3="2.709752"
                              z3="0.966997"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2768,-.2054,2.2585;.8252,-.0556,1.2855;-.546,.1959,1.1863;-1.1464,.2496,2.0871;-1.1646,.3239,-.0627;-2.2368,.4648,-.1219;-.4,.2731,-1.2119;-.8605,.3727,-2.1875;.9932,.1155,-1.1101;1.5975,.0839,-2.0093;1.5969,-.1007,.14;2.6639,-.2741,.196;.5323,2.7118,.3173;1.0937,2.4632,-.5721;3.4288,2.738,.1276;4.0603,3.0946,-.5033;3.8964,2.7098,.967;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.279977"
                              y3="-0.202582"
                              z3="2.256662"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.826967"
                              y3="-0.053906"
                              z3="1.284174"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.544224"
                              y3="0.19726"
                              z3="1.186521"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.143547"
                              y3="0.251831"
                              z3="2.088047"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164569"
                              y3="0.32382"
                              z3="-0.06186"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236897"
                              y3="0.464585"
                              z3="-0.119738"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.401629"
                              y3="0.27163"
                              z3="-1.212099"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.863579"
                              y3="0.369803"
                              z3="-2.187216"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.991673"
                              y3="0.114482"
                              z3="-1.112055"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.594767"
                              y3="0.081935"
                              z3="-2.011913"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.597176"
                              y3="-0.099908"
                              z3="0.137572"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.664323"
                              y3="-0.272673"
                              z3="0.192323"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.531199"
                              y3="2.712578"
                              z3="0.312673"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.09548"
                              y3="2.462319"
                              z3="-0.574452"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.428429"
                              y3="2.737384"
                              z3="0.132238"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.062245"
                              y3="3.091565"
                              z3="-0.497583"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.893145"
                              y3="2.710788"
                              z3="0.973236"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.28,-.2026,2.2567;.827,-.0539,1.2842;-.5442,.1973,1.1865;-1.1435,.2518,2.088;-1.1646,.3238,-.0619;-2.2369,.4646,-.1197;-.4016,.2716,-1.2121;-.8636,.3698,-2.1872;.9917,.1145,-1.1121;1.5948,.0819,-2.0119;1.5972,-.0999,.1376;2.6643,-.2727,.1923;.5312,2.7126,.3127;1.0955,2.4623,-.5745;3.4284,2.7374,.1322;4.0622,3.0916,-.4976;3.8931,2.7108,.9732;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.277064"
                              y3="-0.204972"
                              z3="2.258352"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.825347"
                              y3="-0.055307"
                              z3="1.285412"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.545812"
                              y3="0.195958"
                              z3="1.186295"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.146224"
                              y3="0.249589"
                              z3="2.087153"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164561"
                              y3="0.323774"
                              z3="-0.062654"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236814"
                              y3="0.464554"
                              z3="-0.121814"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.400037"
                              y3="0.273038"
                              z3="-1.211924"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.860668"
                              y3="0.372416"
                              z3="-2.187548"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.993181"
                              y3="0.115625"
                              z3="-1.110285"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.597365"
                              y3="0.0841"
                              z3="-2.009443"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.597027"
                              y3="-0.100342"
                              z3="0.139788"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.664067"
                              y3="-0.273371"
                              z3="0.195717"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.531907"
                              y3="2.712015"
                              z3="0.317125"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.093797"
                              y3="2.463251"
                              z3="-0.571943"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.42886"
                              y3="2.737271"
                              z3="0.128014"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.060234"
                              y3="3.093296"
                              z3="-0.503227"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.896206"
                              y3="2.710014"
                              z3="0.967513"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2771,-.205,2.2584;.8253,-.0553,1.2854;-.5458,.196,1.1863;-1.1462,.2496,2.0872;-1.1646,.3238,-.0627;-2.2368,.4646,-.1218;-.4,.273,-1.2119;-.8607,.3724,-2.1875;.9932,.1156,-1.1103;1.5974,.0841,-2.0094;1.597,-.1003,.1398;2.6641,-.2734,.1957;.5319,2.712,.3171;1.0938,2.4633,-.5719;3.4289,2.7373,.128;4.0602,3.0933,-.5032;3.8962,2.71,.9675;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="1.277777"
                              y3="-0.204482"
                              z3="2.257889"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.825711"
                              y3="-0.055054"
                              z3="1.285075"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.545447"
                              y3="0.1963"
                              z3="1.186355"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.145568"
                              y3="0.250236"
                              z3="2.087388"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.164621"
                              y3="0.323817"
                              z3="-0.062447"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.236885"
                              y3="0.46467"
                              z3="-0.121257"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.400537"
                              y3="0.272623"
                              z3="-1.211978"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.861518"
                              y3="0.371696"
                              z3="-2.187466"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.992687"
                              y3="0.115191"
                              z3="-1.110776"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.596558"
                              y3="0.083344"
                              z3="-2.010132"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.596987"
                              y3="-0.100396"
                              z3="0.139169"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.664046"
                              y3="-0.273413"
                              z3="0.194771"/>
                        <atom elementType="O"
                              id="a13"
                              x3="0.531866"
                              y3="2.712095"
                              z3="0.315888"/>
                        <atom elementType="N"
                              id="a14"
                              x3="1.094437"
                              y3="2.462828"
                              z3="-0.572613"/>
                        <atom elementType="O"
                              id="a15"
                              x3="3.42898"
                              y3="2.737384"
                              z3="0.129263"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.06071"
                              y3="3.093345"
                              z3="-0.50169"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.895755"
                              y3="2.710727"
                              z3="0.969093"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                     </bondArray>
                     <formula concise="C6H8NO2">
                        <atomArray count="6 8 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">118.06969999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2778,-.2045,2.2579;.8257,-.0551,1.2851;-.5454,.1963,1.1864;-1.1456,.2502,2.0874;-1.1646,.3238,-.0624;-2.2369,.4647,-.1213;-.4005,.2726,-1.212;-.8615,.3717,-2.1875;.9927,.1152,-1.1108;1.5966,.0833,-2.0101;1.597,-.1004,.1392;2.664,-.2734,.1948;.5319,2.7121,.3159;1.0944,2.4628,-.5726;3.429,2.7374,.1293;4.0607,3.0933,-.5017;3.8958,2.7107,.9691;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.616864637508</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.617294743091</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.617639924291</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.617942921041</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.618216382590</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.618465474944</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.618691940344</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.618895917359</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619070753589</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619217294488</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619346403330</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619416721663</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619448389081</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619507852486</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619538191757</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619548545296</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619554950022</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619554496516</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619557330518</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619558284440</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619559661448</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619560263840</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619560787688</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619561183176</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619562337663</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619563978202</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619566408841</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619570509166</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619579297431</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619585833959</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619597591447</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619616023537</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619640110842</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619667514726</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619692254471</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619719691726</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619749554313</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619779509866</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619805860370</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619843637570</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619893799565</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619827988561</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.619932338979</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620092034058</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620126888635</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620118463397</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620129024685</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620153752871</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620169111130</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620182153951</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620193861644</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620365463712</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620516454959</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620631672652</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620692603069</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620791091099</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.620900616505</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621007370792</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621085522533</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621138011040</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621200606121</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621285753235</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621342888022</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621365879061</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621372359089</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621378276013</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621381800386</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621386245644</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621390210274</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621390113896</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621389854372</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621390596743</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621389958702</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621389522480</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621390047895</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621389935725</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="17">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="17">H C C H C H C H C H C H O N O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="17">0.034747 -0.004065 0.021488 0.037330 0.015283 0.036997 -0.004351 0.035074 0.010156 0.036195 0.000480 0.034696 0.431197 0.262503 0.276493 -0.111044 -0.113179</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="17">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">H C C H C H C H C H C H O N O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="17">0.8277 6.0970 6.1478 0.8292 6.1068 0.8265 6.1130 0.8263 6.1306 0.8103 6.1447 0.8216 7.7938 6.5666 8.4626 0.7453 0.7502</array>
                     <array dataType="xsd:double" dictRef="o:za" size="17">1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 8.0000 7.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="17">0.1723 -0.0970 -0.1478 0.1708 -0.1068 0.1735 -0.1130 0.1737 -0.1306 0.1897 -0.1447 0.1784 0.2062 0.4334 -0.4626 0.2547 0.2498</array>
                     <array dataType="xsd:double" dictRef="o:va" size="17">0.9965 3.9223 3.9072 0.9980 3.9157 0.9954 3.9292 0.9975 3.8651 0.9923 3.8751 0.9974 2.5726 2.8435 2.0252 1.0026 1.0040</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="17">0.9965 3.9223 3.9072 0.9980 3.9157 0.9954 3.9292 0.9975 3.8651 0.9923 3.8751 0.9974 2.5726 2.8435 2.0252 1.0026 1.0040</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="17">0.0000 -0.0000 0.0000 0.0000 -0.0000 -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="16">0.9666 1.4057 1.4378 0.9694 1.3557 0.9620 1.4575 0.9697 1.3695 0.9655 1.2524 0.1695 0.9779 2.3998 0.9825 0.9844</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="16">0 1 1 2 1 10 2 3 2 4 4 5 4 6 6 7 6 8 8 9 8 10 8 13 10 11 12 13 14 15 14 16</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">H C C H C H C H C H C H O N O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="17">0.172324 -0.096959 -0.147825 0.170789 -0.106846 0.173537 -0.113012 0.173722 -0.130588 0.189741 -0.144748 0.178370 0.206157 0.433445 -0.462561 0.254680 0.249773</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="17">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="43">7.49 36.43 128.01 152.64 156.45 213.60 302.17 315.00 385.25 399.74 415.79 611.02 614.07 698.97 740.83 903.56 936.61 1027.76 1030.30 1043.76 1047.68 1061.43 1067.14 1082.54 1186.88 1207.37 1210.77 1352.02 1396.51 1521.25 1539.78 1641.69 1654.47 1659.23 2266.45 3207.90 3214.63 3217.44 3226.50 3230.95 3236.44 3840.76 3927.84</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="43">0.021020 0.005192 0.003238 0.001547 0.005755 0.011479 0.029518 0.029954 0.001582 0.001495 0.003174 0.000016 0.000258 0.000014 0.009500 0.000018 0.000307 0.000303 0.000032 0.000001 0.000226 0.000114 0.000009 0.000209 0.000040 0.000018 0.000331 0.000203 0.000000 0.001323 0.000779 0.000545 0.001457 0.001442 0.015715 0.000000 0.000001 0.000001 0.000003 0.000002 0.000005 0.000974 0.001543</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="43">0.003459 -0.057341 0.133117 0.051868 -0.024029 0.043864 -0.038318 -0.042044 0.001494 -0.023819 -0.030310 0.007797 0.060080 0.045922 -0.006053 0.060900 0.088050 0.004126 0.097433 -0.135245 -0.041643 -0.064816 0.037478 0.156040 0.029429 0.025790 -0.007143 0.027856 0.026811 -0.000656 -0.031970 -0.046393 0.000058 -0.002682 -0.002233 -0.002057 0.005798 0.014914 0.001378 -0.000902 -0.003647 -0.000385 -0.029723 -0.091734 -0.014179 0.002509 -0.001944 0.002899 0.008603 0.015216 0.001242 -0.008224 -0.015308 -0.001176 -0.002539 -0.004601 -0.001971 0.000501 0.000901 0.000596 0.007681 0.012876 0.000903 -0.008887 -0.005211 0.002855 0.001434 0.000073 -0.002546 -0.007831 0.005024 -0.011078 0.004914 -0.003946 -0.000816 -0.002416 -0.002454 -0.002440 -0.006490 -0.016872 -0.002001 0.011292 -0.008473 -0.001972 0.000247 -0.000100 0.000334 0.023022 -0.017067 -0.022405 -0.015684 0.008435 -0.021499 -0.009309 -0.021398 -0.000668 -0.028983 -0.021103 -0.013117 0.019606 0.031856 0.006557 0.028663 0.119335 0.025549 0.000126 0.000146 -0.000112 0.000170 0.000080 -0.000693 -0.000742 0.000140 -0.000052 0.001182 0.001066 -0.000387 0.000514 -0.000488 0.001141 -0.001114 -0.001877 0.000177 0.023757 0.019776 0.004336 0.010509 -0.026028 0.027474</matrix>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="43">65.00 120.10 148.17 159.22 188.24 213.71 315.50 329.66 368.86 398.38 407.80 611.60 615.10 697.38 741.66 901.86 937.52 1026.09 1031.29 1044.66 1047.51 1058.62 1066.67 1083.49 1187.24 1206.45 1212.09 1353.15 1396.67 1518.82 1542.65 1632.58 1659.27 1670.09 2275.09 3207.63 3214.44 3217.09 3226.51 3230.27 3236.05 3838.34 3923.83</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="43">0.001725 0.000344 0.001125 0.006720 0.002481 0.012901 0.046340 0.011800 0.005875 0.001548 0.000214 0.000010 0.000340 0.000510 0.008822 0.000026 0.000338 0.000330 0.000086 0.000022 0.000333 0.000062 0.000018 0.000267 0.000039 0.000017 0.000394 0.000224 0.000000 0.001291 0.000800 0.000034 0.002168 0.002200 0.015419 0.000000 0.000000 0.000000 0.000003 0.000001 0.000005 0.001155 0.001646</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="43">-0.005913 -0.002200 -0.041054 0.009660 -0.006953 0.014236 -0.018264 -0.025482 0.011907 -0.074135 -0.031336 0.015559 0.049382 -0.002231 -0.006125 -0.083936 -0.076430 0.003719 0.080542 -0.179644 -0.087071 -0.011938 0.029103 -0.103972 -0.018769 -0.072938 -0.014257 0.012747 0.037193 0.001335 0.002636 0.014388 0.000586 0.002275 0.000197 0.002208 -0.006971 -0.017045 0.000904 0.007312 0.021329 0.001309 -0.029148 -0.088998 -0.007171 -0.003774 0.002148 -0.002693 -0.007685 -0.016704 -0.000371 0.007870 0.016352 -0.001052 0.003420 0.008577 0.001097 0.002565 0.003823 -0.000933 -0.008555 -0.015973 0.002138 0.004771 0.004375 -0.004451 -0.002626 -0.000805 0.003303 -0.012452 0.004727 -0.009481 -0.005290 0.002288 -0.002338 0.003343 -0.000478 0.002454 0.008091 0.018109 -0.000457 -0.012558 0.006103 -0.005429 -0.000190 0.000145 -0.000206 -0.015896 0.015287 0.028370 0.021878 -0.008234 0.015910 0.000824 0.005659 -0.001176 0.044386 0.013247 0.004712 -0.022364 -0.041153 0.002577 -0.032203 -0.119305 -0.012160 -0.000327 -0.000610 -0.000109 -0.000379 -0.000127 0.000351 0.000322 -0.000235 0.000441 -0.000811 -0.001451 0.000297 -0.000709 0.000290 -0.000623 0.000816 0.002049 -0.000223 0.029590 0.016474 0.002900 0.003591 -0.017852 0.036252</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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0.026568 0.212961 -0.011105 -0.312035 0.033702 -0.005566 0.001867 -0.397839 0.064609 -0.020988 -0.000125 0.000014 0.000146 0.000184 -0.000050 -0.000184 0.000003 0.000041 -0.000023 0.000120 0.000231 0.000012 0.000139 -0.000053 0.000194 -0.249634 0.082158 -0.530261 0.023928 -0.007561 0.046318 -0.024748 0.002502 0.033834 0.259844 -0.023679 -0.386292 -0.003521 0.000573 -0.003621 0.042825 -0.005705 0.006264 0.017606 -0.003519 0.033620 -0.182916 0.038431 -0.381611 -0.023312 0.001164 0.033007 0.252066 -0.012765 -0.373160 -0.016558 0.003050 -0.004589 0.194535 -0.032022 0.014598 -0.000122 -0.000030 0.000201 0.000161 -0.000022 -0.000273 0.000010 -0.000024 -0.000006 0.000016 0.000008 0.000098 -0.000199 -0.000086 -0.000082 0.019454 -0.006793 0.048793 0.000454 0.000289 -0.005410 -0.013397 0.001052 0.025204 0.168943 -0.014996 -0.260206 -0.064446 0.008374 -0.002342 0.711586 -0.092939 0.038023 -0.015559 0.003563 -0.040080 0.197736 -0.042148 0.424863 0.004905 -0.000584 -0.002102 -0.029610 0.001898 0.037225 -0.033858 0.005586 -0.001131 0.384978 -0.062409 0.019652 0.000070 -0.000052 -0.000164 -0.000110 0.000076 0.000163 -0.000004 -0.000040 0.000015 -0.000101 -0.000183 0.000101 0.000038 0.000132 -0.000219 -0.182161 0.060484 -0.396627 0.014981 -0.005351 0.037766 -0.011568 0.001188 0.015603 0.115071 -0.010540 -0.170760 -0.019390 0.002525 -0.000958 0.208440 -0.027187 0.011482 -0.008003 0.001662 -0.016312 0.082906 -0.017433 0.173946 0.013932 -0.000371 -0.023899 -0.162853 0.007573 0.246673 0.068162 -0.011248 0.002388 -0.754532 0.122514 -0.038839 0.000286 -0.000088 -0.000426 -0.000272 0.000202 0.000535 0.000008 0.000079 -0.000034 0.000082 0.000321 -0.000220 -0.000317 -0.000236 0.000390 0.000030 0.000072 -0.000044 0.000051 -0.000016 0.000013 0.000003 0.000010 0.000018 0.000044 -0.000007 0.000009 0.000003 0.000001 -0.000060 -0.000001 0.000002 -0.000017 -0.000080 0.000017 0.000005 0.000076 -0.000019 0.000070 0.000029 0.000063 -0.000041 0.000012 -0.000028 -0.000178 -0.000036 0.000044 0.000075 0.000379 -0.000608 0.000142 0.000008 -0.000011 -0.000006 -0.000276 -0.000108 -0.000090 -0.046828 -0.013881 -0.009351 0.433851 0.255874 -0.487972 0.312925 -0.034710 0.637640 0.000055 0.000113 -0.000124 0.000003 -0.000010 0.000022 0.000003 -0.000000 -0.000001 0.000029 0.000005 0.000004 -0.000001 0.000003 -0.000010 -0.000003 -0.000002 -0.000009 -0.000007 0.000003 -0.000001 -0.000029 -0.000011 -0.000009 -0.000005 0.000012 0.000001 -0.000043 -0.000032 0.000027 0.000006 -0.000001 0.000002 0.000045 -0.000044 0.000135 -0.000027 -0.000011 -0.000051 -0.000014 0.000005 0.000048 0.008053 0.017780 -0.067939 -0.467110 -0.262628 0.466335 0.339882 -0.019585 0.611936</matrix>
                  </module>
               </property>
               <property dictRef="cc:irspectrum">
                  <module cmlx:templateRef="irspectrum">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="45">24.53 53.20 80.23 123.70 146.77 186.48 202.36 221.94 251.13 323.21 381.58 398.41 409.92 611.74 614.50 695.12 742.84 898.66 938.75 1025.61 1032.25 1043.98 1047.48 1058.80 1066.90 1082.91 1187.92 1206.87 1211.49 1354.51 1397.18 1518.43 1541.44 1631.80 1647.91 1667.46 2247.25 3208.88 3214.72 3219.89 3227.53 3232.96 3240.02 3844.25 3933.77</array>
                     <array dataType="xsd:double" dictRef="o:t2" size="45">0.001007 0.005016 0.007029 0.001183 0.000428 0.003615 0.011367 0.000739 0.058869 0.010419 0.000880 0.002013 0.000012 0.000011 0.000373 0.000962 0.008213 0.000019 0.000390 0.000317 0.000076 0.000030 0.000386 0.000060 0.000034 0.000260 0.000063 0.000033 0.000431 0.000325 0.000000 0.001305 0.000818 0.000020 0.002136 0.002266 0.016568 0.000001 0.000000 0.000001 0.000002 0.000001 0.000005 0.001121 0.001663</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="45">-0.007359 0.030266 -0.006094 -0.028432 0.063834 0.011513 0.001087 0.083703 -0.004664 0.028259 0.018378 0.006822 0.019246 -0.005991 0.004641 -0.059412 -0.008999 0.002001 0.068856 0.081092 -0.007079 0.021589 0.002419 -0.016340 0.054310 -0.227349 -0.065057 0.002990 -0.040670 0.093573 0.009583 0.027623 0.004966 -0.011839 -0.043244 -0.001617 0.002585 0.002249 -0.000402 -0.001823 -0.001043 -0.002509 0.004900 0.018602 -0.001604 -0.006078 -0.030376 -0.001441 -0.012578 -0.089485 -0.006844 0.003301 -0.001204 0.002655 0.004534 0.019218 0.000607 -0.004731 -0.017147 0.000855 -0.002395 -0.008331 -0.001013 -0.003270 -0.004353 0.000430 0.006982 0.018212 -0.002452 -0.003892 -0.005752 0.003400 0.003868 0.002253 -0.003768 -0.012512 0.003242 -0.009667 0.006107 -0.002387 0.004481 -0.004893 -0.001248 -0.002695 -0.006175 -0.019794 0.001029 -0.014439 0.004543 -0.009787 0.000249 -0.000128 -0.000124 0.017783 -0.013171 -0.028559 0.023314 -0.004180 0.016024 0.002270 -0.003134 0.002151 -0.043380 -0.011079 -0.011474 0.015661 0.044680 -0.004918 0.011302 0.127786 0.010549 -0.000088 0.000771 0.000274 0.000558 0.000167 0.000024 -0.000068 0.000931 -0.000628 0.000311 0.001280 -0.000138 0.000739 -0.000730 0.000504 -0.000555 -0.002172 0.000260 0.030670 0.012929 0.003698 -0.004282 -0.009995 0.039299</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="1.278497"
                        y3="-0.203807"
                        z3="2.257479"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.826108"
                        y3="-0.054652"
                        z3="1.284774"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.545068"
                        y3="0.196619"
                        z3="1.186405"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.144933"
                        y3="0.250768"
                        z3="2.087596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.164632"
                        y3="0.32379"
                        z3="-0.062273"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.236919"
                        y3="0.464589"
                        z3="-0.120785"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.400928"
                        y3="0.272255"
                        z3="-1.212036"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.862229"
                        y3="0.370994"
                        z3="-2.187405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.992318"
                        y3="0.114967"
                        z3="-1.111213"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.59593"
                        y3="0.082899"
                        z3="-2.010735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.597034"
                        y3="-0.100187"
                        z3="0.138626"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.664132"
                        y3="-0.273056"
                        z3="0.193946"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.531588"
                        y3="2.712286"
                        z3="0.314802"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.09487"
                        y3="2.46261"
                        z3="-0.573131"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.428961"
                        y3="2.737108"
                        z3="0.130369"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.0610"
                        y3="3.092872"
                        z3="-0.500378"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.89521"
                        y3="2.710858"
                        z3="0.970488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="C6H8NO2">
                  <atomArray count="6 8 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.06969999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H6.NO.H2O/c1-2-4-6-5-3-1;1-2;/h1-6H;;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,3,11,5,9,7;14,13;15/E:(1,2,3,4,5,6);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.1,2.1;/rA:17nHC3C3HC3HC3HC3HC3HO1N1OHH/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s2s9;s11;;s13;;s15;s15;/rC:1.2785,-.2038,2.2575;.8261,-.0547,1.2848;-.5451,.1966,1.1864;-1.1449,.2508,2.0876;-1.1646,.3238,-.0623;-2.2369,.4646,-.1208;-.4009,.2723,-1.212;-.8622,.371,-2.1874;.9923,.115,-1.1112;1.5959,.0829,-2.0107;1.597,-.1002,.1386;2.6641,-.2731,.1939;.5316,2.7123,.3148;1.0949,2.4626,-.5731;3.429,2.7371,.1304;4.061,3.0929,-.5004;3.8952,2.7109,.9705;</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">-438.58581371</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">420.67077816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-859.25659187</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-1416.37929724</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">557.12270537</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-875.48235234</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">436.89653863</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00386653</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">33.000000783824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">33.000000783824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">66.000001567648</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-38.520521137298</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-2.758935765795</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-41.279456903093</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031050928</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">126.14</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-438.47468832</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-438.47374411</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.01304194</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01390613</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01920008</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04614815</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-438.47374411</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.04614815</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-438.51989226</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.09697238</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030968826</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030931683</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030914433</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030910978</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030913939</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030926503</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030932183</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030970360</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030956636</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.030961882</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031038834</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031033070</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031034837</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031034608</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031031421</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031030217</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031031844</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031033207</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031032717</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031032556</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031032359</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031032616</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031031910</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031031512</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031030021</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031032398</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031032505</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031037430</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031039358</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031043470</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031046556</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031051722</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031057093</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031069692</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031082374</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031092679</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031107115</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031121461</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031134335</scalar>
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               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031155163</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031102525</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031124331</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031199276</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031195785</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031212029</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031225546</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031221745</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031216328</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031213653</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031214381</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">126.14</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-438.47793931</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-438.47699510</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.01134051</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01386143</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01920008</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04440202</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031247850</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031299069</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031353191</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031387956</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031437747</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031499069</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031584525</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031662242</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031756548</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031818513</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031834968</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031853404</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031872422</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031884117</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031889414</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031885753</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031892551</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031888206</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031893387</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031894366</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031894478</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031892699</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031893885</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031893700</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">-0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031892998</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="391">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</array>
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                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="391"
                            units="nonsi:electronvolt">-534.8011 -527.3404 -404.5910 -284.6556 -284.4818 -284.3112 -284.3076 -284.1600 -284.1419 -46.7241 -35.5572 -31.8489 -29.0652 -28.6623 -28.3733 -25.2935 -25.2067 -24.4662 -24.3350 -23.8056 -22.0680 -22.0012 -20.1086 -19.8654 -19.0643 -18.9736 -18.3285 -17.6332 -16.7322 -16.6738 -16.1882 -14.3118 -14.2283 -6.3689 -6.2260 -2.8013 -2.4602 -1.0979 -0.1559 0.5360 0.8361 1.0799 1.4781 1.6100 1.8676 2.1225 2.1566 3.1782 3.5611 4.0614 4.1873 4.2980 4.3253 4.7833 4.9996 5.1425 5.4652 5.6951 5.9249 7.0478 7.3806 7.5484 7.9779 8.0342 8.3925 8.8421 8.9637 9.1893 9.6019 9.6994 9.8530 10.0502 10.1879 10.2704 10.5360 11.1320 11.3196 11.4089 11.5848 11.8746 12.0102 12.0913 12.3958 12.4854 12.7446 13.0309 14.0472 14.4605 15.2363 15.8311 16.0269 16.6135 16.7584 16.8305 17.1548 17.2234 17.6524 18.5730 19.0672 19.2395 19.3410 19.5802 20.0687 20.5570 22.0262 22.3985 22.7575 23.6281 24.3554 24.6396 24.9003 25.3585 25.4307 25.7442 25.8329 26.1876 26.6467 27.5958 27.8799 27.9853 28.1516 28.6646 29.5114 29.5446 30.0575 30.4832 30.8437 30.8936 31.3930 31.6087 31.8368 32.4255 32.6694 32.8961 33.2157 33.6226 33.9428 34.4372 34.9297 35.4079 35.4800 35.5756 35.7639 36.2290 37.8341 38.4375 39.0406 39.1765 39.2582 39.9343 40.1382 40.2366 40.8820 41.3731 42.2756 42.6406 42.8303 43.8710 44.5939 45.4847 46.5942 46.6623 46.9863 47.3459 47.6843 47.8304 48.4664 49.0713 49.4426 49.4834 50.3065 50.8179 50.9800 51.1960 51.6861 52.0707 53.0199 53.4983 53.8358 54.0655 54.2675 55.4340 56.1988 56.9212 59.8740 59.9591 60.4558 60.5644 61.2373 62.1241 62.8104 63.1258 63.5042 64.1946 64.4940 67.4739 68.5784 69.0961 69.6364 69.8160 70.2666 71.4477 71.6765 71.8314 71.9720 73.3640 73.5863 73.9628 74.3507 74.8690 75.3050 75.5688 76.4043 76.5793 78.1165 78.8180 80.2860 80.7969 80.9789 81.2713 81.3381 81.5568 81.6149 81.8148 81.8564 82.1839 82.8635 83.5028 83.8256 83.9941 84.4906 84.6772 84.8399 84.9779 85.5759 86.0344 86.2944 87.7608 88.1319 88.4512 88.5022 88.5919 88.7048 88.8225 88.9791 89.1413 89.3855 90.5463 90.8869 90.9566 91.1717 91.4262 92.6504 93.5688 93.8188 94.4558 94.6656 95.1070 95.3843 96.0751 96.5240 97.9876 98.0147 98.7285 98.9564 99.4470 100.0222 100.4324 100.6627 100.7541 100.9661 101.3416 101.4154 101.6813 101.9016 102.5478 102.7817 103.4200 103.7008 104.3185 104.4551 104.6120 104.8940 105.6305 106.6354 106.7355 106.9610 107.5229 107.7060 108.6968 109.2488 109.8942 110.1604 110.2910 110.6117 111.4614 111.6737 111.7295 112.2466 112.8457 113.2672 113.8189 114.2809 114.3584 115.4610 115.6564 116.0298 116.1123 116.3669 116.7517 120.3506 120.6722 121.7322 122.0065 122.5359 123.9238 124.6079 124.7005 124.7723 124.9301 125.3944 125.7460 126.2177 126.8107 127.0313 127.9220 127.9729 128.1644 128.5098 128.7651 128.9404 130.1897 130.7937 131.2486 133.9149 133.9801 134.1625 134.2873 134.5334 135.9933 138.1567 138.3810 139.8114 140.3097 140.4721 141.4453 144.0314 144.2103 146.4350 146.6517 148.8625 148.9380 149.7394 150.5829 150.7040 151.2503 155.5554 155.6703 156.4834 164.9593 165.6077 165.6979 166.1151 166.3420 167.4344 172.6175 172.8098 173.2512 173.8738 175.9437 177.6348 178.7811 182.5320 182.8362 185.5071 187.1910 187.8004 189.7745 195.3323 199.5067 199.7973 206.4105 614.1546 627.2632 628.7539 630.0524 631.2928 653.5174 868.4771 1185.7482 1187.8213</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">H C C H C H C H C H C H O N O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="17">0.169230 -0.087380 -0.136979 0.168761 -0.104058 0.173708 -0.123062 0.174553 -0.144393 0.197377 -0.110861 0.152071 0.187153 0.433567 -0.465292 0.261174 0.254432</array>
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                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="17">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="17">H C C H C H C H C H C H O N O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="17">0.034459 0.000412 0.034140 0.038224 0.003548 0.035875 0.000586 0.035051 0.007815 0.034596 0.004781 0.032600 0.419426 0.245238 0.290886 -0.107466 -0.110170</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="17">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">H C C H C H C H C H C H O N O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="17">0.8308 6.0874 6.1370 0.8312 6.1041 0.8263 6.1231 0.8254 6.1444 0.8026 6.1109 0.8479 7.8128 6.5664 8.4653 0.7388 0.7456</array>
                     <array dataType="xsd:double" dictRef="o:za" size="17">1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 8.0000 7.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="17">0.1692 -0.0874 -0.1370 0.1688 -0.1041 0.1737 -0.1231 0.1746 -0.1444 0.1974 -0.1109 0.1521 0.1872 0.4336 -0.4653 0.2612 0.2544</array>
                     <array dataType="xsd:double" dictRef="o:va" size="17">0.9955 3.9259 3.8980 0.9986 3.9348 0.9950 3.9202 0.9980 3.8755 0.9876 3.8822 1.0225 2.5721 2.8483 2.0264 0.9976 0.9986</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="17">0.9955 3.9259 3.8980 0.9986 3.9348 0.9950 3.9202 0.9980 3.8755 0.9876 3.8822 1.0225 2.5721 2.8483 2.0264 0.9976 0.9986</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="17">0.0000 0.0000 0.0000 -0.0000 0.0000 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="16">0.9604 1.3773 1.4687 0.9721 1.3579 0.9588 1.4890 0.9762 1.3086 0.9530 1.2811 0.2252 0.9803 2.3818 0.9774 0.9770</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="16">0 1 1 2 1 10 2 3 2 4 4 5 4 6 6 7 6 8 8 9 8 10 8 13 10 11 12 13 14 15 14 16</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.031893270</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-438.621389810012</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.54421 -1.86129 0.68292 -2.01741 3.14538 1.12797 0.50247 -0.53502 -0.03256</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.31900</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.35262</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">126.14</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-438.62138981</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.13303874</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00822502</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">-438.47729351</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01105756</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.13303874</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.14409630</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-438.47729351</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-438.47634930</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.01494027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01375267</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01920008</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04789301</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
