<?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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 6s3p2d1f 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.27637"
                        y3="1.06766"
                        z3="0.06681"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.30814"
                        y3="2.11469"
                        z3="0.08855"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.39872"
                        y3="1.84283"
                        z3="1.12954"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.82297"
                        y3="0.65142"
                        z3="1.80341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.98098"
                        y3="0.18155"
                        z3="1.14364"/>
                  <atom elementType="W"
                        id="a6"
                        x3="-1.22248"
                        y3="0.05376"
                        z3="-0.46771"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65233"
                        y3="-1.71574"
                        z3="-0.28642"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.47867"
                        y3="-1.93749"
                        z3="-1.13187"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.2793"
                        y3="-1.96502"
                        z3="-2.20531"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.83597"
                        y3="-2.01375"
                        z3="-0.65853"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.01146"
                        y3="-2.46172"
                        z3="0.32671"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.58996"
                        y3="-2.2866"
                        z3="-1.40045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.99255"
                        y3="-2.01673"
                        z3="-0.92985"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.07813"
                        y3="-1.60311"
                        z3="-1.94215"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.84268"
                        y3="-1.6541"
                        z3="-0.33377"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.06527"
                        y3="-3.11612"
                        z3="-1.0086"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-1.31938"
                        y3="0.55961"
                        z3="-2.17424"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-1.57081"
                        y3="1.06789"
                        z3="-3.21958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.59175"
                        y3="-2.24151"
                        z3="1.13244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.56139"
                        y3="-3.34076"
                        z3="1.0644"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.48234"
                        y3="-1.96936"
                        z3="1.71515"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.29853"
                        y3="-1.9175"
                        z3="1.68721"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.96809"
                        y3="0.34074"
                        z3="-0.06393"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.52638"
                        y3="1.00045"
                        z3="-1.17545"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.49776"
                        y3="0.63925"
                        z3="1.20411"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.3914"
                        y3="2.0713"
                        z3="-1.00753"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.21376"
                        y3="0.71117"
                        z3="-2.18167"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.41457"
                        y3="1.67429"
                        z3="1.36921"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.14707"
                        y3="0.10786"
                        z3="2.09301"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.82382"
                        y3="2.42916"
                        z3="0.27103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.70069"
                        y3="2.64505"
                        z3="-1.88262"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.77973"
                        y3="1.91931"
                        z3="2.36951"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.48651"
                        y3="3.28459"
                        z3="0.4072"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.55599"
                        y3="-0.70494"
                        z3="1.4045"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.5233"
                        y3="2.44076"
                        z3="1.37596"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.35158"
                        y3="0.2082"
                        z3="2.67818"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.11956"
                        y3="0.99256"
                        z3="-0.61861"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.26212"
                        y3="2.95488"
                        z3="-0.60399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
               </bondArray>
               <formula concise="C16H19NOW">
                  <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.01729999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H5.C5H5.C5H9.NO.W/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-4-5(2)3;1-2;/h1-5H;1-5H;4H,1H2,2-3H3;;/rC16H19NOW/c1-10(2)14-9-19(14,17-18,11-6-4-3-5-7-11)12-8-13(19)16(19)15(12)19/h3-8,12-16H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,28,24,25,23;1,2,5,3,4;10,13,19,8,7;17,18;6/E:(2,3)(4,5);(1,2,3,4,5);(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3;1.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWC3CHCHHCHHHN2O1CHHHC3C3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.2764,1.0677,.0668;-2.3081,2.1147,.0886;-1.3987,1.8428,1.1295;-1.823,.6514,1.8034;-2.981,.1815,1.1436;-1.2225,.0538,-.4677;.6523,-1.7157,-.2864;-.4787,-1.9375,-1.1319;-.2793,-1.965,-2.2053;-1.836,-2.0137,-.6585;-2.0115,-2.4617,.3267;-2.59,-2.2866,-1.4004;1.9926,-2.0167,-.9298;2.0781,-1.6031,-1.9422;2.8427,-1.6541,-.3338;2.0653,-3.1161,-1.0086;-1.3194,.5596,-2.1742;-1.5708,1.0679,-3.2196;.5917,-2.2415,1.1324;.5614,-3.3408,1.0644;1.4823,-1.9694,1.7151;-.2985,-1.9175,1.6872;.9681,.3407,-.0639;1.5264,1.0005,-1.1755;1.4978,.6392,1.2041;2.3914,2.0713,-1.0075;1.2138,.7112,-2.1817;2.4146,1.6743,1.3692;1.1471,.1079,2.093;2.8238,2.4292,.271;2.7007,2.645,-1.8826;2.7797,1.9193,2.3695;3.4865,3.2846,.4072;-3.556,-.7049,1.4045;-.5233,2.4408,1.376;-1.3516,.2082,2.6782;-4.1196,.9926,-.6186;-2.2621,2.9549,-.604;/R:/0/N:13,19,30,26,28,24,25,4,10,7,23,3,5,8,2,1,17,18,6/E:(1,2)(4,5)(6,7)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.2,18.1,19.8</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1180</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">reaction-17-dhs-optts</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</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">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">379</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1628.3994769197 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">1.000e-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</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">2.728e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.020 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">0.009 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.044 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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1180</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">reaction-17-dhs-optts</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</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">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">379</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1633.0052047681 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">1.000e-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</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">2.554e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.018 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">0.008 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.028 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX OptTS TightOpt pal8</array>
                     <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">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 300</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.279933"
                              y3="1.065874"
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5.C5H5.C5H9.NO.W/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-4-5(2)3;1-2;/h1-5H;1-5H;4H,1H2,2-3H3;;/rC16H19NOW/c1-10(2)14-9-19(14,17-18,11-6-4-3-5-7-11)12-8-13(19)16(19)15(12)19/h3-8,12-16H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5.C5H5.C5H9.NO.W/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-4-5(2)3;1-2;/h1-5H;1-5H;4H,1H2,2-3H3;;/rC16H19NOW/c1-10(2)14-9-19(14,17-18,11-6-4-3-5-7-11)12-8-13(19)16(19)15(12)19/h3-8,12-16H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,28,24,25,23;1,2,5,3,4;10,13,19,8,7;17,18;6/E:(2,3)(4,5);(1,2,3,4,5);(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3;1.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWC3CHCHHCHHHN2O1CHHHC3C3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.2956,1.0571,.0641;-2.3299,2.1073,.0911;-1.4211,1.8349,1.1325;-1.8479,.6418,1.8053;-3.0023,.1706,1.1416;-1.2457,.0577,-.4689;.6655,-1.6354,-.283;-.4785,-1.9094,-1.1224;-.289,-1.9613,-2.1971;-1.8267,-2.0274,-.639;-1.9908,-2.4653,.3534;-2.5802,-2.3241,-1.3731;1.9882,-1.9749,-.9516;2.0507,-1.5759,-1.9717;2.8502,-1.6036,-.3786;2.0507,-3.0748,-1.0162;-1.3336,.5789,-2.1704;-1.5794,1.1018,-3.2092;.6157,-2.1991,1.1259;.5599,-3.2955,1.0396;1.5211,-1.9514,1.6961;-.2574,-1.8657,1.703;.9772,.3014,-.0653;1.5495,.9623,-1.1747;1.4776,.6364,1.2086;2.4309,2.0211,-1.007;1.2527,.6677,-2.184;2.3974,1.6679,1.3759;1.1075,.1212,2.098;2.8506,2.3904,.273;2.7807,2.5693,-1.8842;2.7445,1.9248,2.3798;3.5395,3.2264,.4068;-3.5759,-.7176,1.4004;-.5471,2.4335,1.3826;-1.3825,.1992,2.684;-4.1358,.9786,-.6242;-2.2807,2.9456,-.603;/R:/0/N:13,19,30,26,28,24,25,4,10,7,23,3,5,8,2,1,17,18,6/E:(1,2)(4,5)(6,7)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-3.302621"
                              y3="1.052905"
                              z3="0.06465"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.337993"
                              y3="2.104194"
                              z3="0.092643"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.429209"
                              y3="1.832122"
                              z3="1.134281"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.855904"
                              y3="0.638551"
                              z3="1.806861"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.009235"
                              y3="0.166428"
                              z3="1.142187"/>
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                              x3="-1.25236"
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                              z3="-0.468499"/>
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                              id="a7"
                              x3="0.669055"
                              y3="-1.614596"
                              z3="-0.281876"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.477912"
                              y3="-1.901526"
                              z3="-1.1201"/>
                        <atom elementType="H"
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                              x3="-0.290411"
                              y3="-1.958782"
                              z3="-2.194996"/>
                        <atom elementType="C"
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                              x3="-1.823767"
                              y3="-2.030213"
                              z3="-0.6347"/>
                        <atom elementType="H"
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                              x3="-1.98522"
                              y3="-2.466187"
                              z3="0.359179"/>
                        <atom elementType="H"
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                              x3="-2.57703"
                              y3="-2.332427"
                              z3="-1.367028"/>
                        <atom elementType="C"
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                              x3="1.987997"
                              y3="-1.963014"
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                        <atom elementType="H"
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                              x3="2.044701"
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                        <atom elementType="H"
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                              x3="2.852319"
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                        <atom elementType="H"
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                              x3="2.049459"
                              y3="-3.063136"
                              z3="-1.014653"/>
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                              x3="-1.336448"
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                              x3="-1.578313"
                              y3="1.110453"
                              z3="-3.206637"/>
                        <atom elementType="C"
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                              x3="0.621707"
                              y3="-2.186847"
                              z3="1.124771"/>
                        <atom elementType="H"
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                              x3="-0.247879"
                              y3="-1.851968"
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                        <atom elementType="C"
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                              x3="0.977113"
                              y3="0.294342"
                              z3="-0.068051"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.554039"
                              y3="0.955289"
                              z3="-1.17646"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.470655"
                              y3="0.636729"
                              z3="1.207381"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.443562"
                              y3="2.007201"
                              z3="-1.008082"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.258791"
                              y3="0.662127"
                              z3="-2.186594"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.395041"
                              y3="1.663719"
                              z3="1.375729"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.092906"
                              y3="0.127482"
                              z3="2.096579"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.862141"
                              y3="2.376663"
                              z3="0.272341"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.804691"
                              y3="2.548338"
                              z3="-1.885272"/>
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                              id="a32"
                              x3="2.737901"
                              y3="1.922467"
                              z3="2.380745"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.560736"
                              y3="3.204851"
                              z3="0.406162"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.581842"
                              y3="-0.722563"
                              z3="1.400342"/>
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                              x3="-0.555921"
                              y3="2.431241"
                              z3="1.385532"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.391547"
                              y3="0.196197"
                              z3="2.686244"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.141909"
                              y3="0.972777"
                              z3="-0.624531"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.288309"
                              y3="2.941965"
                              z3="-0.602031"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5.C5H5.C5H9.NO.W/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-4-5(2)3;1-2;/h1-5H;1-5H;4H,1H2,2-3H3;;/rC16H19NOW/c1-10(2)14-9-19(14,17-18,11-6-4-3-5-7-11)12-8-13(19)16(19)15(12)19/h3-8,12-16H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="C"
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                        <atom elementType="H"
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                        <atom elementType="H"
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                        <atom elementType="C"
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                              id="a24"
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                              y3="0.657479"
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                              y3="2.363935"
                              z3="0.271326"/>
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                              y3="2.52898"
                              z3="-1.886596"/>
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                              id="a32"
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                              y3="1.921088"
                              z3="2.381111"/>
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                              id="a33"
                              x3="3.580625"
                              y3="3.184638"
                              z3="0.405266"/>
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                              y3="-0.727637"
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                              y3="2.42908"
                              z3="1.388475"/>
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                              id="a36"
                              x3="-1.399516"
                              y3="0.193102"
                              z3="2.688485"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.147895"
                              y3="0.96686"
                              z3="-0.624159"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.295959"
                              y3="2.93818"
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5.C5H5.C5H9.NO.W/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-4-5(2)3;1-2;/h1-5H;1-5H;4H,1H2,2-3H3;;/rC16H19NOW/c1-10(2)14-9-19(14,17-18,11-6-4-3-5-7-11)12-8-13(19)16(19)15(12)19/h3-8,12-16H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,28,24,25,23;1,2,5,3,4;10,13,19,8,7;17,18;6/E:(2,3)(4,5);(1,2,3,4,5);(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3;1.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWC3CHCHHCHHHN2O1CHHHC3C3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3094,1.0486,.0657;-2.3459,2.101,.0945;-1.4369,1.8293,1.1362;-1.8632,.6352,1.8086;-3.0156,.1622,1.1433;-1.2587,.0608,-.468;.6726,-1.5957,-.2808;-.4772,-1.8938,-1.1183;-.2914,-1.9559,-2.1933;-1.8209,-2.0326,-.6312;-1.98,-2.467,.3639;-2.5738,-2.3397,-1.362;1.988,-1.9531,-.9591;2.0396,-1.5646,-1.9839;2.8545,-1.5743,-.398;2.0483,-3.0534,-1.0125;-1.3386,.5899,-2.167;-1.5754,1.1202,-3.2038;.6269,-2.1755,1.1238;.5617,-3.2705,1.0303;1.5376,-1.9368,1.6891;-.2396,-1.8392,1.7098;.9773,.2877,-.0711;1.5583,.949,-1.1786;1.464,.6376,1.2057;2.4554,1.9945,-1.0095;1.2643,.6575,-2.1895;2.3927,1.6603,1.3751;1.0784,.1345,2.0947;2.873,2.3639,.2713;2.8269,2.529,-1.8866;2.7313,1.9211,2.3811;3.5806,3.1846,.4053;-3.5872,-.7276,1.4009;-.5644,2.4291,1.3885;-1.3995,.1931,2.6885;-4.1479,.9669,-.6242;-2.296,2.9382,-.6009;/R:/0/N:13,19,30,26,28,24,25,4,10,7,23,3,5,8,2,1,17,18,6/E:(1,2)(4,5)(6,7)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-3.315569"
                              y3="1.044346"
                              z3="0.067587"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.353262"
                              y3="2.098053"
                              z3="0.096423"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.443448"
                              y3="1.826881"
                              z3="1.137765"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.868743"
                              y3="0.632286"
                              z3="1.81023"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.020645"
                              y3="0.158179"
                              z3="1.145099"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-1.264234"
                              y3="0.06262"
                              z3="-0.467635"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.676102"
                              y3="-1.579976"
                              z3="-0.279847"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.47631"
                              y3="-1.886454"
                              z3="-1.117224"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.291654"
                              y3="-1.952495"
                              z3="-2.192256"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-1.818306"
                              y3="-2.034161"
                              z3="-0.629113"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.975604"
                              y3="-2.467666"
                              z3="0.36677"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.570605"
                              y3="-2.345442"
                              z3="-1.358951"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.988392"
                              y3="-1.946332"
                              z3="-0.961424"/>
                        <atom elementType="H"
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                              x3="2.036167"
                              y3="-1.562518"
                              z3="-1.988244"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.856896"
                              y3="-1.56508"
                              z3="-0.405051"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.0468"
                              y3="-3.046752"
                              z3="-1.00984"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.339917"
                              y3="0.596572"
                              z3="-2.165131"/>
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                              id="a18"
                              x3="-1.570928"
                              y3="1.132204"
                              z3="-3.200481"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.630657"
                              y3="-2.166115"
                              z3="1.123041"/>
                        <atom elementType="H"
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                              x3="0.561306"
                              y3="-3.260542"
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                        <atom elementType="H"
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                              x3="1.54321"
                              y3="-1.931062"
                              z3="1.687024"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.233525"
                              y3="-1.828286"
                              z3="1.711721"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.978288"
                              y3="0.281283"
                              z3="-0.073979"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.562256"
                              y3="0.943213"
                              z3="-1.180689"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.458414"
                              y3="0.638885"
                              z3="1.204069"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.465243"
                              y3="1.983627"
                              z3="-1.011187"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.269599"
                              y3="0.65263"
                              z3="-2.192213"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.39024"
                              y3="1.658424"
                              z3="1.374162"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.065537"
                              y3="0.141571"
                              z3="2.092936"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.881688"
                              y3="2.353637"
                              z3="0.269921"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.845443"
                              y3="2.512368"
                              z3="-1.888254"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.724625"
                              y3="1.921682"
                              z3="2.380946"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.596657"
                              y3="3.168147"
                              z3="0.403866"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.590918"
                              y3="-0.732534"
                              z3="1.402671"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.571773"
                              y3="2.427512"
                              z3="1.39063"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.404994"
                              y3="0.190474"
                              z3="2.690326"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.153588"
                              y3="0.960869"
                              z3="-0.622534"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.303565"
                              y3="2.934484"
                              z3="-0.599703"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5.C5H5.C5H9.NO.W/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-4-5(2)3;1-2;/h1-5H;1-5H;4H,1H2,2-3H3;;/rC16H19NOW/c1-10(2)14-9-19(14,17-18,11-6-4-3-5-7-11)12-8-13(19)16(19)15(12)19/h3-8,12-16H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-3.320802"
                              y3="1.039791"
                              z3="0.070364"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.360156"
                              y3="2.095182"
                              z3="0.097896"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.448434"
                              y3="1.825472"
                              z3="1.138132"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.871583"
                              y3="0.630462"
                              z3="1.811627"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.023395"
                              y3="0.154496"
                              z3="1.148042"/>
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                              id="a6"
                              x3="-1.268722"
                              y3="0.064495"
                              z3="-0.467676"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.679103"
                              y3="-1.568046"
                              z3="-0.279043"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.47544"
                              y3="-1.879776"
                              z3="-1.117108"/>
                        <atom elementType="H"
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                              x3="-0.291138"
                              y3="-1.948676"
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                        <atom elementType="C"
                              id="a10"
                              x3="-1.816276"
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                        <atom elementType="H"
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                              x3="-1.972631"
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                        <atom elementType="H"
                              id="a12"
                              x3="-2.567751"
                              y3="-2.349156"
                              z3="-1.35839"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.98892"
                              y3="-1.942701"
                              z3="-0.962564"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.034571"
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                        <atom elementType="H"
                              id="a15"
                              x3="2.859037"
                              y3="-1.560301"
                              z3="-0.409467"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.0450"
                              y3="-3.043263"
                              z3="-1.007102"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.340441"
                              y3="0.603892"
                              z3="-2.163511"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-1.565095"
                              y3="1.145973"
                              z3="-3.196841"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.632531"
                              y3="-2.159133"
                              z3="1.122401"/>
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                              id="a20"
                              x3="0.559454"
                              y3="-3.253043"
                              z3="1.024168"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.546183"
                              y3="-1.9274"
                              z3="1.686004"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.230069"
                              y3="-1.819614"
                              z3="1.712556"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.980151"
                              y3="0.275272"
                              z3="-0.076218"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.56592"
                              y3="0.937931"
                              z3="-1.182471"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.454214"
                              y3="0.639967"
                              z3="1.202714"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.472655"
                              y3="1.975178"
                              z3="-1.012776"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.274721"
                              y3="0.64755"
                              z3="-2.194445"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.387648"
                              y3="1.65781"
                              z3="1.373229"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.055513"
                              y3="0.147465"
                              z3="2.091471"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.887673"
                              y3="2.34625"
                              z3="0.268527"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.859414"
                              y3="2.499342"
                              z3="-1.889853"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.718213"
                              y3="1.923785"
                              z3="2.380589"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.607846"
                              y3="3.156335"
                              z3="0.402408"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.591828"
                              y3="-0.737155"
                              z3="1.406501"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.57759"
                              y3="2.427468"
                              z3="1.390514"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.406572"
                              y3="0.189527"
                              z3="2.691526"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.159082"
                              y3="0.954065"
                              z3="-0.619079"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.311833"
                              y3="2.930686"
                              z3="-0.599387"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3208,1.0398,.0704;-2.3602,2.0952,.0979;-1.4484,1.8255,1.1381;-1.8716,.6305,1.8116;-3.0234,.1545,1.148;-1.2687,.0645,-.4677;.6791,-1.568,-.279;-.4754,-1.8798,-1.1171;-.2911,-1.9487,-2.1921;-1.8163,-2.0349,-.6289;-1.9726,-2.4682,.3674;-2.5678,-2.3492,-1.3584;1.9889,-1.9427,-.9626;2.0346,-1.5625,-1.9909;2.859,-1.5603,-.4095;2.045,-3.0433,-1.0071;-1.3404,.6039,-2.1635;-1.5651,1.146,-3.1968;.6325,-2.1591,1.1224;.5595,-3.253,1.0242;1.5462,-1.9274,1.686;-.2301,-1.8196,1.7126;.9802,.2753,-.0762;1.5659,.9379,-1.1825;1.4542,.64,1.2027;2.4727,1.9752,-1.0128;1.2747,.6475,-2.1944;2.3876,1.6578,1.3732;1.0555,.1475,2.0915;2.8877,2.3462,.2685;2.8594,2.4993,-1.8899;2.7182,1.9238,2.3806;3.6078,3.1563,.4024;-3.5918,-.7372,1.4065;-.5776,2.4275,1.3905;-1.4066,.1895,2.6915;-4.1591,.9541,-.6191;-2.3118,2.9307,-.5994;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.325389"
                              y3="1.034565"
                              z3="0.073984"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.367098"
                              y3="2.092271"
                              z3="0.098641"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.452278"
                              y3="1.825313"
                              z3="1.137069"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.871905"
                              y3="0.630041"
                              z3="1.812737"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.023931"
                              y3="0.151068"
                              z3="1.152181"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-1.272143"
                              y3="0.066499"
                              z3="-0.468187"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.68142"
                              y3="-1.55916"
                              z3="-0.278447"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.474667"
                              y3="-1.873816"
                              z3="-1.117822"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.290037"
                              y3="-1.944598"
                              z3="-2.192655"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-1.814879"
                              y3="-2.034788"
                              z3="-0.630244"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.971075"
                              y3="-2.468358"
                              z3="0.365934"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.565357"
                              y3="-2.350936"
                              z3="-1.360063"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.989436"
                              y3="-1.941109"
                              z3="-0.96272"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.034361"
                              y3="-1.563609"
                              z3="-1.992072"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.860747"
                              y3="-1.558546"
                              z3="-0.411574"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.042989"
                              y3="-3.041797"
                              z3="-1.004416"/>
                        <atom elementType="N"
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                              x3="-1.340284"
                              y3="0.611364"
                              z3="-2.162329"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-1.558662"
                              y3="1.159964"
                              z3="-3.193539"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.632712"
                              y3="-2.154064"
                              z3="1.121807"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.556232"
                              y3="-3.247524"
                              z3="1.021952"/>
                        <atom elementType="H"
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                              x3="1.546952"
                              y3="-1.925421"
                              z3="1.685746"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.228872"
                              y3="-1.812776"
                              z3="1.712539"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.982428"
                              y3="0.270004"
                              z3="-0.077811"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.569305"
                              y3="0.933256"
                              z3="-1.18377"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.451237"
                              y3="0.640665"
                              z3="1.201787"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.478339"
                              y3="1.968607"
                              z3="-1.013971"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.279602"
                              y3="0.642589"
                              z3="-2.196073"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.38532"
                              y3="1.657746"
                              z3="1.372585"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.048104"
                              y3="0.151856"
                              z3="2.090424"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.891795"
                              y3="2.340933"
                              z3="0.267491"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.870034"
                              y3="2.489231"
                              z3="-1.891059"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.712601"
                              y3="1.926251"
                              z3="2.380364"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.61553"
                              y3="3.147968"
                              z3="0.401333"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.5897"
                              y3="-0.741717"
                              z3="1.412631"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.582383"
                              y3="2.4294"
                              z3="1.387715"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.404374"
                              y3="0.190797"
                              z3="2.69216"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.164647"
                              y3="0.94578"
                              z3="-0.613812"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.321535"
                              y3="2.92658"
                              z3="-0.600226"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3254,1.0346,.074;-2.3671,2.0923,.0986;-1.4523,1.8253,1.1371;-1.8719,.63,1.8127;-3.0239,.1511,1.1522;-1.2721,.0665,-.4682;.6814,-1.5592,-.2784;-.4747,-1.8738,-1.1178;-.29,-1.9446,-2.1927;-1.8149,-2.0348,-.6302;-1.9711,-2.4684,.3659;-2.5654,-2.3509,-1.3601;1.9894,-1.9411,-.9627;2.0344,-1.5636,-1.9921;2.8607,-1.5585,-.4116;2.043,-3.0418,-1.0044;-1.3403,.6114,-2.1623;-1.5587,1.16,-3.1935;.6327,-2.1541,1.1218;.5562,-3.2475,1.022;1.547,-1.9254,1.6857;-.2289,-1.8128,1.7125;.9824,.27,-.0778;1.5693,.9333,-1.1838;1.4512,.6407,1.2018;2.4783,1.9686,-1.014;1.2796,.6426,-2.1961;2.3853,1.6577,1.3726;1.0481,.1519,2.0904;2.8918,2.3409,.2675;2.87,2.4892,-1.8911;2.7126,1.9263,2.3804;3.6155,3.148,.4013;-3.5897,-.7417,1.4126;-.5824,2.4294,1.3877;-1.4044,.1908,2.6922;-4.1646,.9458,-.6138;-2.3215,2.9266,-.6002;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="1.028853"
                              z3="0.077849"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.374365"
                              y3="2.08928"
                              z3="0.098647"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.4558"
                              y3="1.82606"
                              z3="1.13496"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.871202"
                              y3="0.63076"
                              z3="1.813657"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.023469"
                              y3="0.147954"
                              z3="1.156954"/>
                        <atom elementType="W"
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                              x3="-1.275179"
                              y3="0.068774"
                              z3="-0.468989"/>
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                              x3="0.683747"
                              y3="-1.550474"
                              z3="-0.277959"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.473968"
                              y3="-1.867678"
                              z3="-1.118734"/>
                        <atom elementType="H"
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                              x3="-0.288929"
                              y3="-1.940356"
                              z3="-2.193414"/>
                        <atom elementType="C"
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                              x3="-1.813583"
                              y3="-2.034209"
                              z3="-0.631921"/>
                        <atom elementType="H"
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                              x3="-1.969695"
                              y3="-2.468103"
                              z3="0.3642"/>
                        <atom elementType="H"
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                              x3="-2.563127"
                              y3="-2.352084"
                              z3="-1.362032"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.989816"
                              y3="-1.940099"
                              z3="-0.96296"/>
                        <atom elementType="H"
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                              x3="2.034316"
                              y3="-1.564943"
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                        <atom elementType="H"
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                              y3="-1.558015"
                              z3="-0.41355"/>
                        <atom elementType="H"
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                              x3="2.040312"
                              y3="-3.04091"
                              z3="-1.002209"/>
                        <atom elementType="N"
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                              x3="-1.339942"
                              y3="0.618945"
                              z3="-2.161452"/>
                        <atom elementType="O"
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                              x3="-1.552826"
                              y3="1.173239"
                              z3="-3.19075"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.632686"
                              y3="-2.149406"
                              z3="1.120994"/>
                        <atom elementType="H"
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                              x3="0.552221"
                              y3="-3.242338"
                              z3="1.01928"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.547661"
                              y3="-1.924511"
                              z3="1.685272"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.227664"
                              y3="-1.806043"
                              z3="1.712466"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.985242"
                              y3="0.264246"
                              z3="-0.079096"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.572885"
                              y3="0.928451"
                              z3="-1.184659"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.448666"
                              y3="0.64061"
                              z3="1.201207"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.483461"
                              y3="1.96254"
                              z3="-1.014527"/>
                        <atom elementType="H"
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                              x3="2.895031"
                              y3="2.336124"
                              z3="0.267187"/>
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                              x3="2.879701"
                              y3="2.480093"
                              z3="-1.891477"/>
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                              id="a32"
                              x3="2.706683"
                              y3="1.928473"
                              z3="2.380705"/>
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                              id="a33"
                              x3="3.621669"
                              y3="3.140639"
                              z3="0.401208"/>
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                              id="a34"
                              x3="-3.586033"
                              y3="-0.746081"
                              z3="1.420117"/>
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                              id="a35"
                              x3="-0.5870"
                              y3="2.432727"
                              z3="1.383149"/>
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                              id="a36"
                              x3="-1.400585"
                              y3="0.193879"
                              z3="2.692633"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.170385"
                              y3="0.936314"
                              z3="-0.607785"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.332327"
                              y3="2.922084"
                              z3="-0.602206"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="0.92615"
                              z3="-0.599811"/>
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                              x3="-2.343569"
                              y3="2.917705"
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="2.912139"
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
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                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
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                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
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                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
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                        <bond atomRefs2="a26 a31" order="S"/>
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                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
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                        <scalar units="unit:dalton">406.01729999999986</scalar>
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                        <bond atomRefs2="a3 a4" order="S"/>
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                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
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                        <bond atomRefs2="a26 a31" order="S"/>
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                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                              z3="-1.182406"/>
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                              z3="1.203254"/>
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                              z3="-1.009374"/>
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                              z3="-2.1962"/>
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                              y3="2.328947"
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                              x3="2.895971"
                              y3="2.470161"
                              z3="-1.885011"/>
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                              x3="2.699141"
                              y3="1.926309"
                              z3="2.387087"/>
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                              id="a33"
                              x3="3.629811"
                              y3="3.130718"
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                              x3="-3.547855"
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                              x3="-0.598797"
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                              z3="1.342154"/>
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                              x3="-1.358716"
                              y3="0.230553"
                              z3="2.691417"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.190208"
                              y3="0.886381"
                              z3="-0.573245"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.383714"
                              y3="2.900326"
                              z3="-0.623332"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              z3="-0.563693"/>
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                              y3="2.894438"
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
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                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.680721"
                              y3="-1.543406"
                              z3="-0.281769"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.474738"
                              y3="-1.854021"
                              z3="-1.132771"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.282643"
                              y3="-1.923484"
                              z3="-2.206522"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-1.817457"
                              y3="-2.023481"
                              z3="-0.656139"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.981507"
                              y3="-2.464525"
                              z3="0.335602"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.562685"
                              y3="-2.334874"
                              z3="-1.393464"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.987906"
                              y3="-1.944883"
                              z3="-0.958993"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.04121"
                              y3="-1.569576"
                              z3="-1.988815"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.859542"
                              y3="-1.568572"
                              z3="-0.403947"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.030798"
                              y3="-3.045907"
                              z3="-0.998339"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.326667"
                              y3="0.643703"
                              z3="-2.163477"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-1.518261"
                              y3="1.20834"
                              z3="-3.191422"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.614384"
                              y3="-2.148219"
                              z3="1.114504"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.525594"
                              y3="-3.240063"
                              z3="1.008803"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.527057"
                              y3="-1.932406"
                              z3="1.68602"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.247276"
                              y3="-1.799844"
                              z3="1.701407"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.990615"
                              y3="0.256575"
                              z3="-0.077857"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.583627"
                              y3="0.922005"
                              z3="-1.180163"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.444863"
                              y3="0.635691"
                              z3="1.205074"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.496596"
                              y3="1.953348"
                              z3="-1.005224"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.30027"
                              y3="0.632534"
                              z3="-2.194586"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.37953"
                              y3="1.651114"
                              z3="1.38141"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.031805"
                              y3="0.151276"
                              z3="2.091039"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.902095"
                              y3="2.326118"
                              z3="0.278684"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.901031"
                              y3="2.46841"
                              z3="-1.879972"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.69723"
                              y3="1.922517"
                              z3="2.391496"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.631942"
                              y3="3.127198"
                              z3="0.416537"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.526681"
                              y3="-0.762788"
                              z3="1.494365"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.604472"
                              y3="2.482421"
                              z3="1.318776"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.336403"
                              y3="0.253454"
                              z3="2.690808"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.198554"
                              y3="0.860084"
                              z3="-0.555707"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.408981"
                              y3="2.888038"
                              z3="-0.636759"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.344,.9872,.1065;-2.4144,2.0701,.0827;-1.4641,1.851,1.1018;-1.8388,.6619,1.8158;-2.993,.1391,1.1993;-1.2762,.0785,-.4765;.6807,-1.5434,-.2818;-.4747,-1.854,-1.1328;-.2826,-1.9235,-2.2065;-1.8175,-2.0235,-.6561;-1.9815,-2.4645,.3356;-2.5627,-2.3349,-1.3935;1.9879,-1.9449,-.959;2.0412,-1.5696,-1.9888;2.8595,-1.5686,-.4039;2.0308,-3.0459,-.9983;-1.3267,.6437,-2.1635;-1.5183,1.2083,-3.1914;.6144,-2.1482,1.1145;.5256,-3.2401,1.0088;1.5271,-1.9324,1.686;-.2473,-1.7998,1.7014;.9906,.2566,-.0779;1.5836,.922,-1.1802;1.4449,.6357,1.2051;2.4966,1.9533,-1.0052;1.3003,.6325,-2.1946;2.3795,1.6511,1.3814;1.0318,.1513,2.091;2.9021,2.3261,.2787;2.901,2.4684,-1.88;2.6972,1.9225,2.3915;3.6319,3.1272,.4165;-3.5267,-.7628,1.4944;-.6045,2.4824,1.3188;-1.3364,.2535,2.6908;-4.1986,.8601,-.5557;-2.409,2.888,-.6368;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.345666"
                              y3="0.982334"
                              z3="0.110557"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.419216"
                              y3="2.067769"
                              z3="0.08314"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.465958"
                              y3="1.852728"
                              z3="1.100572"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.8362"
                              y3="0.663774"
                              z3="1.81702"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.990131"
                              y3="0.136909"
                              z3="1.204021"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-1.276677"
                              y3="0.080081"
                              z3="-0.476754"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.680405"
                              y3="-1.542199"
                              z3="-0.280389"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.473249"
                              y3="-1.850956"
                              z3="-1.134895"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.278566"
                              y3="-1.918782"
                              z3="-2.208294"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-1.817057"
                              y3="-2.021638"
                              z3="-0.661432"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.983251"
                              y3="-2.465065"
                              z3="0.328868"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.560579"
                              y3="-2.331526"
                              z3="-1.401113"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.988767"
                              y3="-1.94505"
                              z3="-0.954695"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.045014"
                              y3="-1.569301"
                              z3="-1.984196"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.859552"
                              y3="-1.570056"
                              z3="-0.397414"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.030304"
                              y3="-3.046108"
                              z3="-0.994421"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.325892"
                              y3="0.647915"
                              z3="-2.162771"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-1.515812"
                              y3="1.213584"
                              z3="-3.190449"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.609822"
                              y3="-2.148834"
                              z3="1.114923"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.522004"
                              y3="-3.24059"
                              z3="1.007522"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.520541"
                              y3="-1.933265"
                              z3="1.689685"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.253998"
                              y3="-1.801793"
                              z3="1.699396"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.990809"
                              y3="0.256752"
                              z3="-0.078874"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.584086"
                              y3="0.921532"
                              z3="-1.181486"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.44538"
                              y3="0.636182"
                              z3="1.203849"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.498196"
                              y3="1.951907"
                              z3="-1.007072"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.300314"
                              y3="0.632059"
                              z3="-2.195792"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.381036"
                              y3="1.650839"
                              z3="1.379721"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.032036"
                              y3="0.152216"
                              z3="2.089997"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.904312"
                              y3="2.324732"
                              z3="0.276665"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.903173"
                              y3="2.466073"
                              z3="-1.882102"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.69906"
                              y3="1.922342"
                              z3="2.389677"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.635198"
                              y3="3.124942"
                              z3="0.414087"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.520475"
                              y3="-0.766125"
                              z3="1.501453"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.607713"
                              y3="2.48684"
                              z3="1.314998"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.330465"
                              y3="0.257617"
                              z3="2.691188"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.201435"
                              y3="0.851963"
                              z3="-0.549466"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.417737"
                              y3="2.884725"
                              z3="-0.637436"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3457,.9823,.1106;-2.4192,2.0678,.0831;-1.466,1.8527,1.1006;-1.8362,.6638,1.817;-2.9901,.1369,1.204;-1.2767,.0801,-.4768;.6804,-1.5422,-.2804;-.4732,-1.851,-1.1349;-.2786,-1.9188,-2.2083;-1.8171,-2.0216,-.6614;-1.9833,-2.4651,.3289;-2.5606,-2.3315,-1.4011;1.9888,-1.945,-.9547;2.045,-1.5693,-1.9842;2.8596,-1.5701,-.3974;2.0303,-3.0461,-.9944;-1.3259,.6479,-2.1628;-1.5158,1.2136,-3.1904;.6098,-2.1488,1.1149;.522,-3.2406,1.0075;1.5205,-1.9333,1.6897;-.254,-1.8018,1.6994;.9908,.2568,-.0789;1.5841,.9215,-1.1815;1.4454,.6362,1.2038;2.4982,1.9519,-1.0071;1.3003,.6321,-2.1958;2.381,1.6508,1.3797;1.032,.1522,2.09;2.9043,2.3247,.2767;2.9032,2.4661,-1.8821;2.6991,1.9223,2.3897;3.6352,3.1249,.4141;-3.5205,-.7661,1.5015;-.6077,2.4868,1.315;-1.3305,.2576,2.6912;-4.2014,.852,-.5495;-2.4177,2.8847,-.6374;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.346048"
                              y3="0.97725"
                              z3="0.113234"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.422885"
                              y3="2.065236"
                              z3="0.078751"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.465771"
                              y3="1.857013"
                              z3="1.094159"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.830824"
                              y3="0.669979"
                              z3="1.816455"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.984939"
                              y3="0.137427"
                              z3="1.209364"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-1.27539"
                              y3="0.080157"
                              z3="-0.478074"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.679288"
                              y3="-1.544098"
                              z3="-0.283522"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.475101"
                              y3="-1.852214"
                              z3="-1.136788"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.281137"
                              y3="-1.920064"
                              z3="-2.210324"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-1.818911"
                              y3="-2.020875"
                              z3="-0.662952"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.985619"
                              y3="-2.464109"
                              z3="0.327349"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.562991"
                              y3="-2.329583"
                              z3="-1.402552"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.987356"
                              y3="-1.947267"
                              z3="-0.958037"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.043168"
                              y3="-1.572145"
                              z3="-1.987794"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.858238"
                              y3="-1.571814"
                              z3="-0.401217"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.029121"
                              y3="-3.048343"
                              z3="-0.997159"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.322713"
                              y3="0.648631"
                              z3="-2.163708"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-1.510181"
                              y3="1.214912"
                              z3="-3.191547"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.609137"
                              y3="-2.148235"
                              z3="1.112842"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.518464"
                              y3="-3.239966"
                              z3="1.007578"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.521136"
                              y3="-1.933915"
                              z3="1.685957"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.252913"
                              y3="-1.797922"
                              z3="1.698074"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.991583"
                              y3="0.255657"
                              z3="-0.076632"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.585428"
                              y3="0.921299"
                              z3="-1.178402"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.445089"
                              y3="0.634564"
                              z3="1.206586"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.498311"
                              y3="1.952596"
                              z3="-1.002699"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.302683"
                              y3="0.632161"
                              z3="-2.193095"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.379853"
                              y3="1.649807"
                              z3="1.383732"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.031714"
                              y3="0.149945"
                              z3="2.092194"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.903058"
                              y3="2.325072"
                              z3="0.28152"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.903259"
                              y3="2.46789"
                              z3="-1.877079"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.697017"
                              y3="1.920887"
                              z3="2.394072"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.632832"
                              y3="3.126121"
                              z3="0.419992"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.511738"
                              y3="-0.765908"
                              z3="1.512109"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.608756"
                              y3="2.494476"
                              z3="1.303809"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.321167"
                              y3="0.268545"
                              z3="2.690464"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.203601"
                              y3="0.841899"
                              z3="-0.543452"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.426121"
                              y3="2.879465"
                              z3="-0.644917"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.346,.9772,.1132;-2.4229,2.0652,.0788;-1.4658,1.857,1.0942;-1.8308,.67,1.8165;-2.9849,.1374,1.2094;-1.2754,.0802,-.4781;.6793,-1.5441,-.2835;-.4751,-1.8522,-1.1368;-.2811,-1.9201,-2.2103;-1.8189,-2.0209,-.663;-1.9856,-2.4641,.3273;-2.563,-2.3296,-1.4026;1.9874,-1.9473,-.958;2.0432,-1.5721,-1.9878;2.8582,-1.5718,-.4012;2.0291,-3.0483,-.9972;-1.3227,.6486,-2.1637;-1.5102,1.2149,-3.1915;.6091,-2.1482,1.1128;.5185,-3.24,1.0076;1.5211,-1.9339,1.686;-.2529,-1.7979,1.6981;.9916,.2557,-.0766;1.5854,.9213,-1.1784;1.4451,.6346,1.2066;2.4983,1.9526,-1.0027;1.3027,.6322,-2.1931;2.3799,1.6498,1.3837;1.0317,.1499,2.0922;2.9031,2.3251,.2815;2.9033,2.4679,-1.8771;2.697,1.9209,2.3941;3.6328,3.1261,.42;-3.5117,-.7659,1.5121;-.6088,2.4945,1.3038;-1.3212,.2685,2.6905;-4.2036,.8419,-.5435;-2.4261,2.8795,-.6449;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.348764"
                              y3="0.969458"
                              z3="0.118785"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.431024"
                              y3="2.06166"
                              z3="0.076618"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.468515"
                              y3="1.861797"
                              z3="1.088861"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.825626"
                              y3="0.675779"
                              z3="1.816987"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.979448"
                              y3="0.135628"
                              z3="1.216967"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-1.276024"
                              y3="0.082445"
                              z3="-0.478868"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.678199"
                              y3="-1.541013"
                              z3="-0.281133"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.473638"
                              y3="-1.8482"
                              z3="-1.138844"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.276999"
                              y3="-1.914499"
                              z3="-2.211984"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-1.818356"
                              y3="-2.018499"
                              z3="-0.667844"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.986342"
                              y3="-2.463511"
                              z3="0.321426"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.561258"
                              y3="-2.326227"
                              z3="-1.409029"/>
                        <atom elementType="C"
                              id="a13"
                              x3="1.987635"
                              y3="-1.944599"
                              z3="-0.95294"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.047097"
                              y3="-1.566781"
                              z3="-1.981502"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.857617"
                              y3="-1.572114"
                              z3="-0.392735"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.027484"
                              y3="-3.045642"
                              z3="-0.994813"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.321427"
                              y3="0.652755"
                              z3="-2.163908"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-1.506559"
                              y3="1.219028"
                              z3="-3.192144"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.603548"
                              y3="-2.15048"
                              z3="1.112858"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.512684"
                              y3="-3.241727"
                              z3="1.002927"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.513974"
                              y3="-1.938865"
                              z3="1.689564"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.260201"
                              y3="-1.802216"
                              z3="1.696801"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.99079"
                              y3="0.256615"
                              z3="-0.079088"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.586242"
                              y3="0.921889"
                              z3="-1.180143"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.444722"
                              y3="0.633207"
                              z3="1.204662"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.501525"
                              y3="1.950768"
                              z3="-1.003279"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.30308"
                              y3="0.634291"
                              z3="-2.195161"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.381092"
                              y3="1.646759"
                              z3="1.382941"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.030919"
                              y3="0.147707"
                              z3="2.089693"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.906379"
                              y3="2.321624"
                              z3="0.281454"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.908286"
                              y3="2.465439"
                              z3="-1.877177"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.698367"
                              y3="1.916361"
                              z3="2.393638"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.637919"
                              y3="3.12089"
                              z3="0.420833"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.500305"
                              y3="-0.769403"
                              z3="1.524969"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.613428"
                              y3="2.503768"
                              z3="1.292635"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.310004"
                              y3="0.279511"
                              z3="2.689908"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.208475"
                              y3="0.827674"
                              z3="-0.533694"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.441237"
                              y3="2.873256"
                              z3="-0.649947"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="1.876183"
                              z3="1.071276"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.81072"
                              y3="0.695225"
                              z3="1.817471"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.963465"
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                              x3="1.589789"
                              y3="0.919479"
                              z3="-1.174687"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.443524"
                              y3="0.630458"
                              z3="1.209684"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.506816"
                              y3="1.946411"
                              z3="-0.996016"/>
                        <atom elementType="H"
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                              x3="1.307996"
                              y3="0.6327"
                              z3="-2.190342"/>
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                              x3="2.381756"
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                              x3="2.910032"
                              y3="2.316353"
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                              y3="2.460324"
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                              x3="2.698199"
                              y3="1.910359"
                              z3="2.401138"/>
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                              y3="0.315018"
                              z3="2.688511"/>
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                              x3="-4.219492"
                              y3="0.788871"
                              z3="-0.50876"/>
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                              id="a38"
                              x3="-2.479418"
                              y3="2.854405"
                              z3="-0.668872"/>
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-4.218048"
                              y3="0.784066"
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                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.352,.9459,.1344;-2.4501,2.0497,.0665;-1.4721,1.8769,1.0698;-1.8059,.6965,1.8179;-2.9587,.1329,1.2406;-1.2732,.0861,-.482;.6737,-1.5435,-.2846;-.475,-1.8444,-1.1484;-.274,-1.9068,-2.221;-1.8222,-2.0122,-.6839;-1.9964,-2.4623,.302;-2.5628,-2.3128,-1.4302;1.9854,-1.9502,-.9498;2.0512,-1.572,-1.9779;2.8534,-1.5803,-.3849;2.0227,-3.0514,-.9921;-1.3113,.6634,-2.1642;-1.4881,1.2324,-3.1925;.59,-2.1533,1.1088;.4974,-3.2444,.9983;1.4979,-1.944,1.6903;-.2759,-1.8034,1.6887;.9939,.2544,-.0763;1.5903,.9215,-1.1759;1.4466,.63,1.2081;2.5043,1.9511,-.997;1.3084,.6351,-2.1916;2.3825,1.6437,1.3885;1.033,.1429,2.0922;2.9078,2.3207,.2885;2.9111,2.4675,-1.8699;2.6989,1.912,2.3998;3.6383,3.1207,.4295;-3.463,-.775,1.5672;-.624,2.5333,1.2558;-1.2735,.3179,2.6885;-4.218,.7841,-.5048;-2.4808,2.8517,-.6702;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-3.352797"
                              y3="0.947569"
                              z3="0.133187"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.449979"
                              y3="2.050701"
                              z3="0.066978"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.47314"
                              y3="1.876291"
                              z3="1.070963"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.808358"
                              y3="0.695543"
                              z3="1.817826"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.961112"
                              y3="0.133256"
                              z3="1.238886"/>
                        <atom elementType="W"
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                              x3="-1.274193"
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                              z3="-0.481795"/>
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                              x3="0.674831"
                              y3="-1.543111"
                              z3="-0.285064"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.474739"
                              y3="-1.844599"
                              z3="-1.147389"/>
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                              x3="-0.274232"
                              y3="-1.907273"
                              z3="-2.220066"/>
                        <atom elementType="C"
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                              x3="-1.821747"
                              y3="-2.012631"
                              z3="-0.682221"/>
                        <atom elementType="H"
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                              x3="-1.995342"
                              y3="-2.462199"
                              z3="0.303996"/>
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                              x3="-2.562378"
                              y3="-2.31433"
                              z3="-1.428118"/>
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                              x3="1.986095"
                              y3="-1.949154"
                              z3="-0.951691"/>
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                              y3="1.231275"
                              z3="-3.19257"/>
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                              id="a19"
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                              y3="-2.151733"
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                              x3="0.49935"
                              y3="-3.2428"
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                              id="a23"
                              x3="0.992422"
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                              z3="-0.075805"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.590009"
                              y3="0.92066"
                              z3="-1.175561"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.445281"
                              y3="0.630279"
                              z3="1.208606"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.505375"
                              y3="1.94912"
                              z3="-0.996822"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.308125"
                              y3="0.634058"
                              z3="-2.191222"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.382152"
                              y3="1.643146"
                              z3="1.38887"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.031213"
                              y3="0.143724"
                              z3="2.092767"/>
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                              id="a30"
                              x3="2.908717"
                              y3="2.318938"
                              z3="0.28868"/>
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                              id="a31"
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                              y3="2.464405"
                              z3="-1.869839"/>
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                              id="a32"
                              x3="2.698575"
                              y3="1.911503"
                              z3="2.40016"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.640172"
                              y3="3.118024"
                              z3="0.429578"/>
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                              id="a34"
                              x3="-3.466378"
                              y3="-0.774538"
                              z3="1.564334"/>
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                              id="a35"
                              x3="-0.624538"
                              y3="2.531792"
                              z3="1.258162"/>
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                              id="a36"
                              x3="-1.277173"
                              y3="0.315953"
                              z3="2.688725"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.218379"
                              y3="0.786894"
                              z3="-0.506986"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.479407"
                              y3="2.853235"
                              z3="-0.669135"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="C"
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                              y3="-2.152359"
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                              y3="0.922163"
                              z3="-1.176612"/>
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                              x3="2.502476"
                              y3="1.952085"
                              z3="-0.998471"/>
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                              y3="0.635447"
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                              x3="2.382366"
                              y3="1.644938"
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                              y3="0.144629"
                              z3="2.091967"/>
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                              x3="2.906885"
                              y3="2.32174"
                              z3="0.286717"/>
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                              id="a31"
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                              y3="2.468529"
                              z3="-1.871676"/>
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                              id="a32"
                              x3="2.6993"
                              y3="1.913622"
                              z3="2.398286"/>
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                              id="a33"
                              x3="3.637484"
                              y3="3.121707"
                              z3="0.427105"/>
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                              x3="-3.476777"
                              y3="-0.772371"
                              z3="1.551823"/>
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                              x3="-1.286146"
                              y3="0.303799"
                              z3="2.688519"/>
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                              x3="-4.214418"
                              y3="0.800556"
                              z3="-0.515639"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.465417"
                              y3="2.859688"
                              z3="-0.663632"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="2.866441"
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              z3="0.282549"/>
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                              x3="2.906569"
                              y3="2.466632"
                              z3="-1.876054"/>
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                              id="a32"
                              x3="2.69839"
                              y3="1.917756"
                              z3="2.39482"/>
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                              x3="3.636259"
                              y3="3.122883"
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                              x3="-3.49963"
                              y3="-0.768833"
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                              y3="2.504267"
                              z3="1.29173"/>
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                              x3="-1.30906"
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                        <atom elementType="H"
                              id="a37"
                              x3="-4.208022"
                              y3="0.827257"
                              z3="-0.533453"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.440694"
                              y3="2.872768"
                              z3="-0.65094"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
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                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
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                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
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                              y3="0.92135"
                              z3="-1.180367"/>
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                              x3="2.380659"
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                              z3="2.090928"/>
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                              x3="2.904023"
                              y3="2.324685"
                              z3="0.278277"/>
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                              id="a31"
                              x3="2.90347"
                              y3="2.466259"
                              z3="-1.880457"/>
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                              id="a32"
                              x3="2.698451"
                              y3="1.921904"
                              z3="2.391177"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.634631"
                              y3="3.125099"
                              z3="0.415992"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.519125"
                              y3="-0.765629"
                              z3="1.503198"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.6076"
                              y3="2.488231"
                              z3="1.31247"/>
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                              id="a36"
                              x3="-1.328979"
                              y3="0.259953"
                              z3="2.690957"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.201667"
                              y3="0.850396"
                              z3="-0.54886"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.418805"
                              y3="2.88381"
                              z3="-0.63938"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="1.921999"
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                              z3="-0.552151"/>
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                              y3="2.885891"
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              z3="-1.181025"/>
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                              y3="0.636612"
                              z3="1.204471"/>
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                              y3="1.951851"
                              z3="-1.006951"/>
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                              y3="0.631181"
                              z3="-2.195219"/>
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                              y3="1.651512"
                              z3="1.379965"/>
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                              id="a30"
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                              y3="2.325221"
                              z3="0.276658"/>
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                              id="a31"
                              x3="2.90255"
                              y3="2.465837"
                              z3="-1.882138"/>
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                              id="a32"
                              x3="2.698674"
                              y3="1.923394"
                              z3="2.389815"/>
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                              id="a33"
                              x3="3.634278"
                              y3="3.125731"
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                              id="a34"
                              x3="-3.526259"
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                              x3="-0.605874"
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                              z3="1.319864"/>
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                              x3="-1.33638"
                              y3="0.252669"
                              z3="2.691307"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.199326"
                              y3="0.858698"
                              z3="-0.554443"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.410898"
                              y3="2.887635"
                              z3="-0.63531"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="C"
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                              z3="-0.557173"/>
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="-2.147977"
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                              z3="-1.18143"/>
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                              x3="1.445328"
                              y3="0.636592"
                              z3="1.204006"/>
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                              x3="2.496677"
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                              z3="-1.007348"/>
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                              z3="-2.195617"/>
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                              y3="2.326047"
                              z3="0.276227"/>
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                              y3="2.46724"
                              z3="-1.882509"/>
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                              x3="2.69844"
                              y3="1.923728"
                              z3="2.389346"/>
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                              id="a33"
                              x3="3.633104"
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                              x3="-3.529634"
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                              z3="1.323606"/>
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                              x3="-1.339787"
                              y3="0.248929"
                              z3="2.691297"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.197798"
                              y3="0.863176"
                              z3="-0.557365"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.40637"
                              y3="2.889684"
                              z3="-0.633306"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              z3="-0.552998"/>
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                              y3="2.886586"
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="0.981416"
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                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="C"
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                              y3="1.854343"
                              z3="1.098067"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.834345"
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                        <atom elementType="C"
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                              x3="-2.988381"
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                              x3="-1.818002"
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                        <atom elementType="C"
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                              x3="1.584725"
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                              z3="-1.180574"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.445049"
                              y3="0.63524"
                              z3="1.204599"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.498756"
                              y3="1.951529"
                              z3="-1.005553"/>
                        <atom elementType="H"
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                              x3="1.301299"
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                              z3="-2.195066"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.380598"
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                              x3="2.904245"
                              y3="2.324108"
                              z3="0.278427"/>
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                              id="a32"
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                              y3="1.921107"
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                              id="a33"
                              x3="3.634931"
                              y3="3.12441"
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                              z3="2.690945"/>
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                              x3="-4.202195"
                              y3="0.848499"
                              z3="-0.547468"/>
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                              id="a38"
                              x3="-2.420473"
                              y3="2.882745"
                              z3="-0.640553"/>
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="C"
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                              x3="-1.839259"
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                              z3="1.816487"/>
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                              x3="-2.993283"
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                        <atom elementType="C"
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                              x3="1.445201"
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                        <atom elementType="C"
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                              y3="2.325528"
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                              y3="2.466857"
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                              y3="1.92311"
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                              id="a37"
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                              y3="0.859521"
                              z3="-0.554859"/>
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                              id="a38"
                              x3="-2.409976"
                              y3="2.887982"
                              z3="-0.635096"/>
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-0.605154"
                              y3="2.481376"
                              z3="1.321256"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.337634"
                              y3="0.251463"
                              z3="2.69129"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.19852"
                              y3="0.86061"
                              z3="-0.55572"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.408809"
                              y3="2.888498"
                              z3="-0.63475"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3442,.9872,.1069;-2.4145,2.07,.0841;-1.4647,1.8501,1.1035;-1.8397,.6606,1.8164;-2.9937,.1383,1.1991;-1.2765,.0788,-.4763;.681,-1.5427,-.281;-.4739,-1.8531,-1.133;-.281,-1.9222,-2.2066;-1.817,-2.0232,-.6573;-1.9816,-2.465,.334;-2.5616,-2.3344,-1.3954;1.9884,-1.9452,-.9574;2.0425,-1.5702,-1.9873;2.8599,-1.5691,-.402;2.0308,-3.0462,-.9964;-1.3269,.6448,-2.163;-1.5183,1.2099,-3.1907;.6135,-2.148,1.115;.5252,-3.2398,1.0089;1.5255,-1.9319,1.6875;-.249,-1.8001,1.7011;.9908,.2566,-.0784;1.5834,.9218,-1.1811;1.4453,.6364,1.2043;2.4967,1.953,-1.0067;1.2998,.6321,-2.1953;2.3802,1.6517,1.38;1.0322,.1524,2.0905;2.9027,2.3261,.2769;2.9011,2.4676,-1.8818;2.6982,1.9234,2.3899;3.6329,3.1269,.4143;-3.5275,-.7637,1.4934;-.6052,2.4814,1.3213;-1.3376,.2515,2.6913;-4.1985,.8606,-.5557;-2.4088,2.8885,-.6348;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-3.345056"
                              y3="0.984049"
                              z3="0.109039"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.417477"
                              y3="2.068548"
                              z3="0.082799"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.465312"
                              y3="1.852107"
                              z3="1.10089"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.837187"
                              y3="0.663223"
                              z3="1.816548"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.991215"
                              y3="0.137776"
                              z3="1.202343"/>
                        <atom elementType="W"
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                              x3="-1.276512"
                              y3="0.079461"
                              z3="-0.476721"/>
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                              id="a7"
                              x3="0.68045"
                              y3="-1.54286"
                              z3="-0.280971"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.473943"
                              y3="-1.852124"
                              z3="-1.134145"/>
                        <atom elementType="H"
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                              x3="-0.280498"
                              y3="-1.920487"
                              z3="-2.207724"/>
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                              id="a10"
                              x3="-1.817256"
                              y3="-2.022373"
                              z3="-0.659224"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.982464"
                              y3="-2.464816"
                              z3="0.331673"/>
                        <atom elementType="H"
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                              x3="-2.561561"
                              y3="-2.332921"
                              z3="-1.39784"/>
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                              x3="1.988538"
                              y3="-1.944491"
                              z3="-0.95637"/>
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                              x3="2.043665"
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                              z3="-0.399684"/>
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                              y3="-3.045506"
                              z3="-0.99634"/>
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                              y3="0.646332"
                              z3="-2.163072"/>
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                              y3="1.211717"
                              z3="-3.190832"/>
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                              y3="-2.148701"
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                        <atom elementType="C"
                              id="a24"
                              x3="1.584002"
                              y3="0.921533"
                              z3="-1.180991"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.445156"
                              y3="0.635817"
                              z3="1.204264"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.497705"
                              y3="1.952257"
                              z3="-1.00634"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.30041"
                              y3="0.632077"
                              z3="-2.195359"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.380443"
                              y3="1.650752"
                              z3="1.380373"/>
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                              id="a29"
                              x3="1.031892"
                              y3="0.151683"
                              z3="2.090333"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.903529"
                              y3="2.325058"
                              z3="0.277474"/>
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                              id="a31"
                              x3="2.902546"
                              y3="2.466754"
                              z3="-1.881235"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.698292"
                              y3="1.922203"
                              z3="2.3904"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.634037"
                              y3="3.125577"
                              z3="0.415106"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.522771"
                              y3="-0.76478"
                              z3="1.499018"/>
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                              id="a35"
                              x3="-0.606576"
                              y3="2.485271"
                              z3="1.316162"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.332643"
                              y3="0.256266"
                              z3="2.691019"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.200409"
                              y3="0.854804"
                              z3="-0.551743"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.414576"
                              y3="2.885818"
                              z3="-0.637414"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3451,.984,.109;-2.4175,2.0685,.0828;-1.4653,1.8521,1.1009;-1.8372,.6632,1.8165;-2.9912,.1378,1.2023;-1.2765,.0795,-.4767;.6804,-1.5429,-.281;-.4739,-1.8521,-1.1341;-.2805,-1.9205,-2.2077;-1.8173,-2.0224,-.6592;-1.9825,-2.4648,.3317;-2.5616,-2.3329,-1.3978;1.9885,-1.9445,-.9564;2.0437,-1.5685,-1.9858;2.8594,-1.5689,-.3997;2.031,-3.0455,-.9963;-1.3261,.6463,-2.1631;-1.5164,1.2117,-3.1908;.6114,-2.1487,1.1148;.5229,-3.2405,1.0081;1.523,-1.9332,1.6882;-.2514,-1.8008,1.7002;.9908,.2565,-.0786;1.584,.9215,-1.181;1.4452,.6358,1.2043;2.4977,1.9523,-1.0063;1.3004,.6321,-2.1954;2.3804,1.6508,1.3804;1.0319,.1517,2.0903;2.9035,2.3251,.2775;2.9025,2.4668,-1.8812;2.6983,1.9222,2.3904;3.634,3.1256,.4151;-3.5228,-.7648,1.499;-.6066,2.4853,1.3162;-1.3326,.2563,2.691;-4.2004,.8548,-.5517;-2.4146,2.8858,-.6374;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.982268"
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                        <atom elementType="C"
                              id="a3"
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                        <atom elementType="C"
                              id="a4"
                              x3="-1.835576"
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                        <atom elementType="C"
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                              x3="-2.989571"
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                        <atom elementType="C"
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                        <atom elementType="C"
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                        <atom elementType="H"
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                              z3="-0.996227"/>
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                              y3="1.21249"
                              z3="-3.191002"/>
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                              y3="-2.148418"
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                              y3="-3.240183"
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                              y3="-1.800243"
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                        <atom elementType="C"
                              id="a24"
                              x3="1.584305"
                              y3="0.921602"
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                              y3="0.635565"
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                              id="a26"
                              x3="2.497739"
                              y3="1.952515"
                              z3="-1.005337"/>
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                              id="a27"
                              x3="1.300932"
                              y3="0.632245"
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                              id="a28"
                              x3="2.380287"
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                              x3="1.031927"
                              y3="0.151284"
                              z3="2.090892"/>
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                              x3="2.903327"
                              y3="2.325224"
                              z3="0.278577"/>
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                              id="a31"
                              x3="2.902552"
                              y3="2.467245"
                              z3="-1.880111"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.697984"
                              y3="1.921999"
                              z3="2.391405"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.633621"
                              y3="3.125907"
                              z3="0.4164"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.519856"
                              y3="-0.765096"
                              z3="1.502451"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.60725"
                              y3="2.487817"
                              z3="1.313089"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.329741"
                              y3="0.259592"
                              z3="2.691009"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.201214"
                              y3="0.851399"
                              z3="-0.549594"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.41765"
                              y3="2.884196"
                              z3="-0.639329"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="-2.42009"
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                        <atom elementType="C"
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                              x3="-1.465833"
                              y3="1.854158"
                              z3="1.098322"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.834763"
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                              z3="1.816629"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.988769"
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                              z3="-0.477174"/>
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                              y3="-1.542756"
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                        <atom elementType="C"
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                              z3="-2.208676"/>
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                              y3="-2.021641"
                              z3="-0.660988"/>
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                              z3="-1.180397"/>
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                              id="a25"
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                              y3="0.63536"
                              z3="1.20477"/>
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                              id="a26"
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                              y3="1.952186"
                              z3="-1.00532"/>
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                              y3="0.632432"
                              z3="-2.194892"/>
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                              x3="2.380469"
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                              x3="2.903828"
                              y3="2.324673"
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                              x3="2.903316"
                              y3="2.466839"
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                              x3="2.698163"
                              y3="1.921317"
                              z3="2.391442"/>
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                              id="a33"
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                              y3="3.125109"
                              z3="0.416627"/>
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                              id="a34"
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                              y3="-0.765536"
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                              z3="1.311278"/>
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                              id="a36"
                              x3="-1.328035"
                              y3="0.261235"
                              z3="2.690877"/>
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                              id="a37"
                              x3="-4.201974"
                              y3="0.849318"
                              z3="-0.548162"/>
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                              id="a38"
                              x3="-2.419828"
                              y3="2.883261"
                              z3="-0.640206"/>
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              z3="1.687656"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.251721"
                              y3="-1.800261"
                              z3="1.699633"/>
                        <atom elementType="C"
                              id="a23"
                              x3="0.990968"
                              y3="0.256352"
                              z3="-0.078004"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.584284"
                              y3="0.921573"
                              z3="-1.180322"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.44519"
                              y3="0.635587"
                              z3="1.204894"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.497748"
                              y3="1.952466"
                              z3="-1.005439"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.300887"
                              y3="0.632199"
                              z3="-2.19476"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.38032"
                              y3="1.650642"
                              z3="1.381213"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.031934"
                              y3="0.151328"
                              z3="2.090846"/>
                        <atom elementType="C"
                              id="a30"
                              x3="2.903362"
                              y3="2.325194"
                              z3="0.278461"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.902563"
                              y3="2.467165"
                              z3="-1.88023"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.698036"
                              y3="1.922019"
                              z3="2.391301"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.633678"
                              y3="3.125861"
                              z3="0.416257"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.520105"
                              y3="-0.765074"
                              z3="1.502181"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-0.607213"
                              y3="2.487604"
                              z3="1.313358"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.329993"
                              y3="0.259314"
                              z3="2.691023"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-4.201148"
                              y3="0.851671"
                              z3="-0.549764"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.417402"
                              y3="2.884321"
                              z3="-0.639158"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3453,.9824,.1101;-2.4188,2.0678,.0819;-1.4655,1.8534,1.0994;-1.8357,.6649,1.8166;-2.9897,.1377,1.2041;-1.2762,.0796,-.477;.6803,-1.5428,-.2816;-.4741,-1.8521,-1.1347;-.2803,-1.9205,-2.2083;-1.8176,-2.022,-.6603;-1.9833,-2.4647,.3304;-2.5617,-2.332,-1.3993;1.9881,-1.9456,-.9568;2.0434,-1.5702,-1.9865;2.8593,-1.5702,-.4003;2.03,-3.0467,-.9963;-1.3252,.6469,-2.1632;-1.5149,1.2124,-3.191;.611,-2.1484,1.1142;.5222,-3.2402,1.0077;1.5226,-1.9332,1.6877;-.2517,-1.8003,1.6996;.991,.2564,-.078;1.5843,.9216,-1.1803;1.4452,.6356,1.2049;2.4977,1.9525,-1.0054;1.3009,.6322,-2.1948;2.3803,1.6506,1.3812;1.0319,.1513,2.0908;2.9034,2.3252,.2785;2.9026,2.4672,-1.8802;2.698,1.922,2.3913;3.6337,3.1259,.4163;-3.5201,-.7651,1.5022;-.6072,2.4876,1.3134;-1.33,.2593,2.691;-4.2011,.8517,-.5498;-2.4174,2.8843,-.6392;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.786587995166</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.786231563831</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785894593613</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785660111816</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785536022212</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785485382934</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785456789419</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785427363918</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785400230485</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785380943518</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785365563861</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785364353854</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785367765090</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785370520959</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785372485649</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374046234</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785373982447</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374544614</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785372517352</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785370646599</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785369241557</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785365313386</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785363679557</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785364349661</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785366162012</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785367588129</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785371569657</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785373078083</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374304621</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374601085</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374572532</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374474166</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374440165</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374610047</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374352540</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374447285</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374202583</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374212109</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374140409</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374098947</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374334042</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374653934</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374651701</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374619488</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374600548</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374612206</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374654309</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">-0.021079 0.002543 -0.002743 -0.056675 0.006269 -0.325277 0.037130 -0.046285 0.055539 -0.093048 0.042228 0.056573 -0.038521 0.038441 0.035870 0.040484 0.131759 -0.175200 -0.036417 0.046630 0.036260 0.043847 -0.077357 -0.004069 -0.038698 -0.034476 0.047751 -0.041040 0.029604 -0.041545 0.034170 0.031153 0.031507 0.055034 0.058816 0.048042 0.060649 0.062130</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">6.1104 5.9807 6.0353 6.0946 6.0287 13.6893 6.3239 6.1026 0.9205 6.1178 0.9401 0.9241 5.9425 0.9473 0.9491 0.9478 7.0152 8.2574 5.9445 0.9392 0.9465 0.9324 6.3409 5.9398 6.0347 6.0091 0.9444 6.0095 0.9840 6.0279 0.9826 0.9881 0.9822 0.9376 0.9283 0.9451 0.9289 0.9271</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">6.0000 6.0000 6.0000 6.0000 6.0000 14.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1104 0.0193 -0.0353 -0.0946 -0.0287 0.3107 -0.3239 -0.1026 0.0795 -0.1178 0.0599 0.0759 0.0575 0.0527 0.0509 0.0522 -0.0152 -0.2574 0.0555 0.0608 0.0535 0.0676 -0.3409 0.0602 -0.0347 -0.0091 0.0556 -0.0095 0.0160 -0.0279 0.0174 0.0119 0.0178 0.0624 0.0717 0.0549 0.0711 0.0729</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.7970 3.7490 3.7629 3.7333 3.7793 6.3904 4.0451 3.9048 0.9840 3.9299 0.9656 0.9684 3.9032 0.9990 0.9967 0.9881 3.3837 2.1347 3.8867 0.9891 0.9968 0.9933 3.7128 3.8628 3.9015 3.8826 0.9776 3.8658 0.9936 3.8338 0.9815 0.9805 0.9815 0.9851 0.9965 0.9923 0.9868 0.9877</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.7970 3.7490 3.7629 3.7333 3.7793 6.3904 4.0451 3.9048 0.9840 3.9299 0.9656 0.9684 3.9032 0.9990 0.9967 0.9881 3.3837 2.1347 3.8867 0.9891 0.9968 0.9933 3.7128 3.8628 3.9015 3.8826 0.9776 3.8658 0.9936 3.8338 0.9815 0.9805 0.9815 0.9851 0.9965 0.9923 0.9868 0.9877</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -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="47">1.1360 1.1730 0.3892 0.9986 1.2078 0.3223 0.9991 1.1388 0.3599 0.9905 1.2147 0.2954 0.9918 0.3252 0.9957 0.2896 0.4575 0.7835 1.6927 0.5588 0.5691 1.1546 1.0480 1.0384 0.3888 0.9288 1.2102 0.9033 0.9147 0.9534 0.9562 0.9498 1.4593 0.9489 0.9447 0.9351 1.2950 1.3434 1.4505 0.9513 1.4154 0.9655 1.3581 0.9830 1.3853 0.9842 0.9843</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 1 0 4 0 5 0 36 1 2 1 5 1 37 2 3 2 5 2 34 3 4 3 5 3 35 4 5 4 33 5 6 5 7 5 9 5 16 5 17 5 22 6 7 6 12 6 18 6 22 7 8 7 9 9 10 9 11 12 13 12 14 12 15 16 17 18 19 18 20 18 21 22 23 22 24 23 25 23 26 24 27 24 28 25 29 25 30 27 29 27 31 29 32</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.110409 0.019319 -0.035298 -0.094615 -0.028680 0.310661 -0.323884 -0.102604 0.079484 -0.117809 0.059942 0.075937 0.057479 0.052659 0.050947 0.052168 -0.015168 -0.257359 0.055537 0.060805 0.053458 0.067552 -0.340883 0.060234 -0.034735 -0.009132 0.055560 -0.009473 0.016022 -0.027912 0.017405 0.011933 0.017755 0.062447 0.071719 0.054879 0.071131 0.072928</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        z3="1.31189"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.328621"
                        y3="0.260644"
                        z3="2.690909"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.201764"
                        y3="0.850003"
                        z3="-0.548621"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.419155"
                        y3="2.883577"
                        z3="-0.639878"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
               </bondArray>
               <formula concise="C16H19NOW">
                  <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.01729999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3456,.9815,.1107;-2.4198,2.0674,.0815;-1.4658,1.8539,1.0986;-1.8351,.6656,1.8166;-2.9891,.1375,1.205;-1.2763,.0799,-.4771;.6801,-1.5427,-.2814;-.474,-1.8517,-1.135;-.2801,-1.9198,-2.2086;-1.8176,-2.0217,-.6608;-1.9834,-2.4646,.3298;-2.5616,-2.3317,-1.3999;1.9882,-1.9452,-.9564;2.0438,-1.5695,-1.9859;2.8592,-1.57,-.3995;2.0301,-3.0463,-.9961;-1.3251,.6474,-2.1632;-1.5145,1.2129,-3.191;.6104,-2.1487,1.1142;.5214,-3.2404,1.0074;1.5219,-1.9338,1.6879;-.2524,-1.8005,1.6995;.9909,.2564,-.0782;1.5844,.9216,-1.1804;1.4451,.6354,1.2048;2.4981,1.9522,-1.0054;1.301,.6324,-2.1949;2.3805,1.6503,1.3812;1.0318,.1511,2.0906;2.9038,2.3248,.2786;2.9032,2.4669,-1.8801;2.6982,1.9215,2.3914;3.6343,3.1252,.4165;-3.5188,-.7654,1.5037;-.6077,2.4887,1.3119;-1.3286,.2606,2.6909;-4.2018,.85,-.5486;-2.4192,2.8836,-.6399;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</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">-816.73283775</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1628.39947692</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2445.13231467</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4365.74361859</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1920.61130392</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1581.51174621</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">764.77890846</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06793327</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">72.000029065239</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">72.000029065239</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">144.000058130478</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-83.261725802784</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.948400569242</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-88.210126372026</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053750242</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">425.18</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-816.78658800</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31141931</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01521738</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">-816.45711876</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01804992</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31141931</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.32946923</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-816.45711876</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.45617455</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">0.02613934</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01577111</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02092109</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06283154</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.45617455</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06283154</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-816.51900609</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26758190</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053694398</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053634150</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053575369</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053531402</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053507506</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053499554</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053500040</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053503629</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053507960</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053514252</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053511619</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053516203</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053516366</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053522884</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053523661</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053530092</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053528446</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053531456</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053538406</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053528147</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053547656</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053535382</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053539554</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053537419</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053539700</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053534409</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053535528</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053531694</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053531387</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053528411</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053530150</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053525706</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053528835</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053525648</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053533188</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053528348</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053532935</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053530735</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053532873</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053528233</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053529310</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053527765</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053530178</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053529305</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053530415</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053529427</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="379">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="379">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="379"
                            units="nonsi:electronvolt">-523.0198 -393.6967 -280.1309 -279.3083 -279.2265 -279.1531 -279.0839 -279.0782 -279.0629 -278.7972 -278.7615 -278.7558 -278.7478 -278.6819 -278.6684 -278.5407 -278.3811 -278.2674 -80.8719 -44.2987 -44.0571 -43.5997 -31.0643 -25.1194 -24.0354 -23.1616 -20.8954 -20.8549 -20.3893 -20.2791 -20.1002 -19.4532 -17.7979 -17.4894 -16.8546 -16.7143 -15.5262 -15.4922 -15.1926 -14.8706 -14.5182 -13.4113 -13.0706 -12.9922 -12.8850 -12.6074 -12.4885 -12.1594 -12.0904 -11.9216 -11.7652 -11.6482 -11.5106 -11.2971 -11.0965 -11.0416 -10.9925 -10.8335 -10.6178 -10.3349 -10.2437 -10.0222 -9.5943 -9.1421 -8.2244 -7.9631 -7.8667 -7.7784 -7.3476 -5.9370 -5.5047 -4.8677 -1.4818 -0.3258 -0.1128 0.1346 0.8349 0.9087 1.2266 1.6084 1.6521 2.0015 2.0408 2.1152 2.3576 2.4381 2.7285 2.7857 2.9379 3.2669 3.4445 3.5306 3.7279 3.8434 3.9111 4.1663 4.2262 4.5728 4.6833 4.8819 5.0937 5.2932 5.3896 5.6828 5.7731 6.0579 6.3097 6.3789 6.8196 6.8661 7.3345 7.6565 7.9962 8.1125 8.3180 8.5142 8.7683 8.9558 9.3405 10.0144 10.3205 10.5043 10.8306 11.2040 11.3974 11.5947 12.0022 12.1974 12.3277 12.5970 12.6782 12.9492 13.0403 13.2324 13.4233 13.4853 13.7260 13.8486 14.1932 14.3559 14.7488 14.8296 14.9109 15.0784 15.1664 15.3638 15.7007 15.9322 16.1957 16.4301 17.0287 17.3422 17.5620 17.6995 17.8481 17.9580 18.0229 18.0898 18.2223 18.3157 18.5370 18.7830 18.8189 18.9292 19.1124 19.1752 19.2476 19.4575 19.4958 19.6845 19.8843 19.9347 20.1193 20.2823 20.4532 20.6542 20.9742 21.0494 21.3008 21.3530 21.4808 21.6858 22.0506 22.1401 22.2889 22.4428 22.7581 23.1451 23.6552 23.6821 23.9819 24.4636 24.7476 25.4701 25.5664 26.2802 26.4344 26.7985 27.2127 27.3625 27.7332 28.1124 28.2329 28.6772 28.7071 29.3953 29.7142 29.8379 30.4808 30.6557 30.9348 31.1899 31.2654 31.6629 32.1263 32.6044 33.1097 33.5607 33.6301 34.1295 34.3889 34.5331 34.8552 35.0447 35.5620 35.7798 36.0311 36.4764 37.0040 37.1394 37.5582 38.1065 38.6527 39.3418 39.8566 40.1814 40.4582 40.6065 41.7847 41.8265 42.6054 42.7449 43.2137 43.5293 44.5664 44.7199 44.9346 45.2383 45.6865 45.8878 45.9714 46.0889 46.4070 46.8069 47.1298 47.4334 47.5593 48.0347 48.1339 48.2069 48.3657 48.7777 48.9326 49.0376 49.2341 49.7134 49.9911 50.1561 50.2863 50.5435 50.6558 50.9302 51.0070 51.1779 51.4547 51.7892 51.9724 52.1758 52.4852 52.6774 53.1578 53.2564 53.5995 53.7739 53.8968 54.1671 54.4248 54.6430 54.7791 55.3965 55.5606 55.9102 55.9860 56.5267 56.7287 57.3921 57.4587 57.7210 57.8054 58.4390 58.8606 59.2620 59.3678 59.5055 59.9645 59.9870 60.1265 60.5038 60.5888 60.8851 60.9099 61.1408 61.8236 62.0231 62.5068 63.0361 63.2410 63.4401 63.7675 64.2965 64.5588 64.8847 65.0904 65.6049 65.8626 66.4728 66.5856 67.4545 67.5551 67.9426 68.2722 68.5980 68.8822 69.0516 69.9239 70.2350 70.8517 71.6916 72.0472 72.1752 72.5488 72.6910 72.7774 73.5932 73.6284 74.5844 74.7635 75.0020 75.0371 75.1826 75.4476 76.3977 76.6629 77.2264 77.5018 77.9467 78.3210 78.9181 79.2029 79.7052 80.4375 80.7135 81.5982 82.9160 83.1951 83.6180 84.4245 85.1901 86.0096 87.6392 88.0391 90.4240 91.2409 93.5781 93.7859 98.0900 104.7076 1877.6993 15698.3933</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.115526 0.030177 -0.060829 -0.096467 -0.013863 0.307261 -0.363476 -0.118168 0.073883 -0.107648 0.059953 0.072549 0.073170 0.048287 0.046315 0.047562 -0.013181 -0.259189 0.070968 0.058103 0.047151 0.062155 -0.341256 0.069707 -0.002385 -0.006314 0.056387 -0.006655 0.018464 -0.023841 0.021237 0.015523 0.023334 0.060471 0.068471 0.052914 0.070782 0.073976</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">-0.020849 0.006804 -0.015976 -0.053879 0.007562 -0.351417 0.018432 -0.059281 0.051842 -0.088402 0.042048 0.055181 -0.033169 0.034758 0.032628 0.035666 0.133373 -0.176060 -0.034892 0.043385 0.033482 0.041160 -0.059433 0.014333 -0.018202 -0.035160 0.049207 -0.041440 0.032916 -0.029942 0.036524 0.033464 0.034181 0.054494 0.057365 0.046239 0.060559 0.062496</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">6.1155 5.9698 6.0608 6.0965 6.0139 13.6927 6.3635 6.1182 0.9261 6.1076 0.9400 0.9275 5.9268 0.9517 0.9537 0.9524 7.0132 8.2592 5.9290 0.9419 0.9528 0.9378 6.3413 5.9303 6.0024 6.0063 0.9436 6.0067 0.9815 6.0238 0.9788 0.9845 0.9767 0.9395 0.9315 0.9471 0.9292 0.9260</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">6.0000 6.0000 6.0000 6.0000 6.0000 14.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1155 0.0302 -0.0608 -0.0965 -0.0139 0.3073 -0.3635 -0.1182 0.0739 -0.1076 0.0600 0.0725 0.0732 0.0483 0.0463 0.0476 -0.0132 -0.2592 0.0710 0.0581 0.0472 0.0622 -0.3413 0.0697 -0.0024 -0.0063 0.0564 -0.0067 0.0185 -0.0238 0.0212 0.0155 0.0233 0.0605 0.0685 0.0529 0.0708 0.0740</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.8090 3.7484 3.7596 3.7361 3.7765 6.2863 4.0330 3.8925 0.9855 3.9387 0.9672 0.9659 3.8950 0.9983 0.9953 0.9902 3.3866 2.1334 3.8908 0.9911 0.9968 0.9941 3.7058 3.8745 3.9029 3.8831 0.9818 3.8580 0.9981 3.8287 0.9816 0.9809 0.9814 0.9851 0.9961 0.9919 0.9860 0.9875</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.8090 3.7484 3.7596 3.7361 3.7765 6.2863 4.0330 3.8925 0.9855 3.9387 0.9672 0.9659 3.8950 0.9983 0.9953 0.9902 3.3866 2.1334 3.8908 0.9911 0.9968 0.9941 3.7058 3.8745 3.9029 3.8831 0.9818 3.8580 0.9981 3.8287 0.9816 0.9809 0.9814 0.9851 0.9961 0.9919 0.9860 0.9875</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -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="47">1.1365 1.1686 0.4082 0.9981 1.2010 0.3334 0.9951 1.1227 0.3773 0.9923 1.2291 0.3004 0.9940 0.3145 0.9956 0.2012 0.5299 0.7779 1.6998 0.5557 0.4446 1.0387 1.0353 1.0403 0.6112 0.9271 1.2356 0.9005 0.9163 0.9510 0.9553 0.9540 1.4616 0.9525 0.9412 0.9343 1.2692 1.3141 1.4625 0.9547 1.4246 0.9623 1.3506 0.9843 1.3740 0.9845 0.9840</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 1 0 4 0 5 0 36 1 2 1 5 1 37 2 3 2 5 2 34 3 4 3 5 3 35 4 5 4 33 5 6 5 7 5 9 5 16 5 17 5 22 6 7 6 12 6 18 6 22 7 8 7 9 9 10 9 11 12 13 12 14 12 15 16 17 18 19 18 20 18 21 22 23 22 24 23 25 23 26 24 27 24 28 25 29 25 30 27 29 27 31 29 32</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053530203</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374635418</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">110.27364 -109.75121 0.52243 8.46824 -8.88531 -0.41707 33.23707 -31.83304 1.40403</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.55505</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.95262</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
