<?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">5.0.3</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C O C C C C C N C O C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="40">1 1 1 2 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-5.55517"
                        y3="-1.73117"
                        z3="1.317306"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.242024"
                        y3="-1.490969"
                        z3="0.587267"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.086531"
                        y3="-2.357309"
                        z3="-0.660314"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.256904"
                        y3="-0.083927"
                        z3="0.218389"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.126399"
                        y3="0.583334"
                        z3="-0.08548"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.300197"
                        y3="1.922636"
                        z3="-0.488536"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.202341"
                        y3="2.710251"
                        z3="-0.805779"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.898038"
                        y3="2.205941"
                        z3="-0.733701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.737895"
                        y3="0.880363"
                        z3="-0.33189"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.547096"
                        y3="0.243868"
                        z3="-0.261972"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.751728"
                        y3="0.736793"
                        z3="-0.064252"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.837547"
                        y3="2.028081"
                        z3="0.195862"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.937099"
                        y3="-0.124362"
                        z3="-0.146265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.019096"
                        y3="-1.024679"
                        z3="-1.230776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.125549"
                        y3="-1.853439"
                        z3="-1.372105"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.150439"
                        y3="-1.793293"
                        z3="-0.422867"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.063601"
                        y3="-0.911235"
                        z3="0.655656"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.968926"
                        y3="-0.054526"
                        z3="0.824611"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.920976"
                        y3="0.857058"
                        z3="2.033556"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.829592"
                        y3="0.056338"
                        z3="-0.013849"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.615318"
                        y3="-2.773336"
                        z3="1.644667"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.400465"
                        y3="-1.525399"
                        z3="0.653896"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.634176"
                        y3="-1.083188"
                        z3="2.194009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.408989"
                        y3="-1.655869"
                        z3="1.284825"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.933012"
                        y3="-2.194456"
                        z3="-1.333982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.065249"
                        y3="-3.415279"
                        z3="-0.38096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.167754"
                        y3="-2.128856"
                        z3="-1.208576"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.310242"
                        y3="2.313636"
                        z3="-0.541886"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.355007"
                        y3="3.737346"
                        z3="-1.120237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.053781"
                        y3="2.828281"
                        z3="-0.992625"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.52476"
                        y3="-0.768122"
                        z3="-0.334431"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.237591"
                        y3="-1.036904"
                        z3="-1.985434"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.193483"
                        y3="-2.530254"
                        z3="-2.216938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.0187"
                        y3="-2.437316"
                        z3="-0.520027"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.85871"
                        y3="-0.89397"
                        z3="1.395095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.487526"
                        y3="0.417994"
                        z3="2.857758"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.904665"
                        y3="1.036755"
                        z3="2.394113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.387077"
                        y3="1.83021"
                        z3="1.827251"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.661369"
                        y3="-0.969299"
                        z3="0.293146"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.762676"
                        y3="2.31733"
                        z3="0.234647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C17H20NO2">
                  <atomArray count="17 20 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.1873999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1200</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">Mepronil_0a_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">900</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1456.8114617447 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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">6.763e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.139 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">0.093 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.235 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1200</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">Mepronil_0a_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">900</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1470.2675495090 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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">6.094e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.137 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.085 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.233 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-5.55517"
                                 y3="-1.73117"
                                 z3="1.317306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.242024"
                                 y3="-1.490969"
                                 z3="0.587267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.086531"
                                 y3="-2.357309"
                                 z3="-0.660314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.256904"
                                 y3="-0.083927"
                                 z3="0.218389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.126399"
                                 y3="0.583334"
                                 z3="-0.08548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.300197"
                                 y3="1.922636"
                                 z3="-0.488536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.202341"
                                 y3="2.710251"
                                 z3="-0.805779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.898038"
                                 y3="2.205941"
                                 z3="-0.733701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.737895"
                                 y3="0.880363"
                                 z3="-0.33189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.547096"
                                 y3="0.243868"
                                 z3="-0.261972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.751728"
                                 y3="0.736793"
                                 z3="-0.064252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.837547"
                                 y3="2.028081"
                                 z3="0.195862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.937099"
                                 y3="-0.124362"
                                 z3="-0.146265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.019096"
                                 y3="-1.024679"
                                 z3="-1.230776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.125549"
                                 y3="-1.853439"
                                 z3="-1.372105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.150439"
                                 y3="-1.793293"
                                 z3="-0.422867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.063601"
                                 y3="-0.911235"
                                 z3="0.655656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.968926"
                                 y3="-0.054526"
                                 z3="0.824611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.920976"
                                 y3="0.857058"
                                 z3="2.033556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.829592"
                                 y3="0.056338"
                                 z3="-0.013849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.615318"
                                 y3="-2.773336"
                                 z3="1.644667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.400465"
                                 y3="-1.525399"
                                 z3="0.653896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.634176"
                                 y3="-1.083188"
                                 z3="2.194009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.408989"
                                 y3="-1.655869"
                                 z3="1.284825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.933012"
                                 y3="-2.194456"
                                 z3="-1.333982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.065249"
                                 y3="-3.415279"
                                 z3="-0.38096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.167754"
                                 y3="-2.128856"
                                 z3="-1.208576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.310242"
                                 y3="2.313636"
                                 z3="-0.541886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.355007"
                                 y3="3.737346"
                                 z3="-1.120237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.053781"
                                 y3="2.828281"
                                 z3="-0.992625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.52476"
                                 y3="-0.768122"
                                 z3="-0.334431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.237591"
                                 y3="-1.036904"
                                 z3="-1.985434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.193483"
                                 y3="-2.530254"
                                 z3="-2.216938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.0187"
                                 y3="-2.437316"
                                 z3="-0.520027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.85871"
                                 y3="-0.89397"
                                 z3="1.395095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.487526"
                                 y3="0.417994"
                                 z3="2.857758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.904665"
                                 y3="1.036755"
                                 z3="2.394113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.387077"
                                 y3="1.83021"
                                 z3="1.827251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.661369"
                                 y3="-0.969299"
                                 z3="0.293146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.762676"
                                 y3="2.31733"
                                 z3="0.234647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H20NO2">
                           <atomArray count="17 20 1 2" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.1873999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.490746"
                              y3="-1.731562"
                              z3="1.321777"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.192792"
                              y3="-1.469097"
                              z3="0.587405"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.030184"
                              y3="-2.330596"
                              z3="-0.653211"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.23421"
                              y3="-0.074621"
                              z3="0.218503"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.114802"
                              y3="0.590291"
                              z3="-0.088184"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.287947"
                              y3="1.92017"
                              z3="-0.491214"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.197516"
                              y3="2.699252"
                              z3="-0.812268"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.901266"
                              y3="2.195608"
                              z3="-0.743801"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.744163"
                              y3="0.881688"
                              z3="-0.340663"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.53567"
                              y3="0.243019"
                              z3="-0.272317"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.728147"
                              y3="0.729681"
                              z3="-0.066355"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.817639"
                              y3="2.007597"
                              z3="0.19757"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.908148"
                              y3="-0.131622"
                              z3="-0.144378"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.99121"
                              y3="-1.020004"
                              z3="-1.224791"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.089867"
                              y3="-1.844309"
                              z3="-1.364873"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.1037"
                              y3="-1.789819"
                              z3="-0.416863"/>
                        <atom elementType="C"
                              id="a17"
                              x3="5.014613"
                              y3="-0.918053"
                              z3="0.658062"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.92743"
                              y3="-0.0663"
                              z3="0.823876"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.876166"
                              y3="0.838103"
                              z3="2.029491"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.827473"
                              y3="0.065478"
                              z3="-0.018148"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.529193"
                              y3="-2.770209"
                              z3="1.649614"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.340321"
                              y3="-1.543485"
                              z3="0.665287"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.576268"
                              y3="-1.086681"
                              z3="2.194772"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.354891"
                              y3="-1.615634"
                              z3="1.27697"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.881103"
                              y3="-2.186124"
                              z3="-1.318919"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.986648"
                              y3="-3.383138"
                              z3="-0.372801"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.122573"
                              y3="-2.086493"
                              z3="-1.205986"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.294494"
                              y3="2.311566"
                              z3="-0.542827"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.349076"
                              y3="3.722361"
                              z3="-1.128574"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.059711"
                              y3="2.813444"
                              z3="-1.009813"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.513256"
                              y3="-0.762698"
                              z3="-0.352983"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.212582"
                              y3="-1.029465"
                              z3="-1.977936"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.159256"
                              y3="-2.516631"
                              z3="-2.208555"/>
                        <atom elementType="H"
                              id="a34"
                              x3="5.96859"
                              y3="-2.432738"
                              z3="-0.512633"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.804452"
                              y3="-0.903959"
                              z3="1.398289"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.442943"
                              y3="0.399366"
                              z3="2.847946"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.862843"
                              y3="1.011354"
                              z3="2.389772"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.336545"
                              y3="1.808981"
                              z3="1.824431"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.659711"
                              y3="-0.957513"
                              z3="0.290287"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.738824"
                              y3="2.281849"
                              z3="0.253213"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.476635"
                              y3="-1.717054"
                              z3="1.347348"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.187664"
                              y3="-1.462648"
                              z3="0.596643"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.043986"
                              y3="-2.337381"
                              z3="-0.635969"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.225131"
                              y3="-0.073772"
                              z3="0.218789"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.10847"
                              y3="0.588923"
                              z3="-0.097451"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.28336"
                              y3="1.914778"
                              z3="-0.508577"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.197373"
                              y3="2.691238"
                              z3="-0.840439"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.901441"
                              y3="2.190296"
                              z3="-0.774607"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.741457"
                              y3="0.882864"
                              z3="-0.362307"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.540452"
                              y3="0.245936"
                              z3="-0.293925"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.727658"
                              y3="0.73379"
                              z3="-0.072645"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.817401"
                              y3="2.005912"
                              z3="0.202152"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.910724"
                              y3="-0.126706"
                              z3="-0.148096"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.009917"
                              y3="-0.992494"
                              z3="-1.242236"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.110489"
                              y3="-1.811235"
                              z3="-1.383333"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.109604"
                              y3="-1.773042"
                              z3="-0.422177"/>
                        <atom elementType="C"
                              id="a17"
                              x3="5.004442"
                              y3="-0.923843"
                              z3="0.666587"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.914614"
                              y3="-0.078284"
                              z3="0.833657"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.846368"
                              y3="0.801739"
                              z3="2.055515"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.820559"
                              y3="0.068401"
                              z3="-0.029412"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.515271"
                              y3="-2.753083"
                              z3="1.68263"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.333236"
                              y3="-1.530792"
                              z3="0.699923"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.550672"
                              y3="-1.066844"
                              z3="2.217164"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.343975"
                              y3="-1.608792"
                              z3="1.278894"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.902658"
                              y3="-2.196923"
                              z3="-1.292118"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.000908"
                              y3="-3.387101"
                              z3="-0.346012"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.143368"
                              y3="-2.103633"
                              z3="-1.203743"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.290225"
                              y3="2.305587"
                              z3="-0.558451"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.351683"
                              y3="3.711812"
                              z3="-1.163681"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.062836"
                              y3="2.807193"
                              z3="-1.052032"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.520875"
                              y3="-0.758963"
                              z3="-0.38776"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.240884"
                              y3="-0.98966"
                              z3="-2.005239"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.192548"
                              y3="-2.467395"
                              z3="-2.238512"/>
                        <atom elementType="H"
                              id="a34"
                              x3="5.976985"
                              y3="-2.412564"
                              z3="-0.518524"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.784133"
                              y3="-0.922755"
                              z3="1.417637"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.412456"
                              y3="0.352531"
                              z3="2.868248"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.829584"
                              y3="0.957405"
                              z3="2.413465"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.29831"
                              y3="1.780655"
                              z3="1.872151"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.648039"
                              y3="-0.951071"
                              z3="0.285749"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.738297"
                              y3="2.276036"
                              z3="0.279868"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.478388"
                              y3="-1.699921"
                              z3="1.363694"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.184907"
                              y3="-1.448526"
                              z3="0.619777"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.027383"
                              y3="-2.341002"
                              z3="-0.59799"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.221536"
                              y3="-0.0676"
                              z3="0.223355"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.106538"
                              y3="0.591187"
                              z3="-0.103046"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.28019"
                              y3="1.914284"
                              z3="-0.523919"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.195638"
                              y3="2.685748"
                              z3="-0.868393"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.900371"
                              y3="2.182354"
                              z3="-0.807542"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.741496"
                              y3="0.879126"
                              z3="-0.386912"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.541877"
                              y3="0.241977"
                              z3="-0.322752"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.723222"
                              y3="0.732074"
                              z3="-0.081421"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.808342"
                              y3="1.99839"
                              z3="0.211693"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.912326"
                              y3="-0.124246"
                              z3="-0.157648"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.032595"
                              y3="-0.962648"
                              z3="-1.269595"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.138309"
                              y3="-1.774023"
                              z3="-1.411889"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.120447"
                              y3="-1.755244"
                              z3="-0.433712"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.994059"
                              y3="-0.932808"
                              z3="0.672579"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.898713"
                              y3="-0.09489"
                              z3="0.840668"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.807342"
                              y3="0.758293"
                              z3="2.080029"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.819159"
                              y3="0.069577"
                              z3="-0.039871"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.516102"
                              y3="-2.73189"
                              z3="1.711324"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.331211"
                              y3="-1.525244"
                              z3="0.707854"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.562777"
                              y3="-1.040147"
                              z3="2.225536"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.347059"
                              y3="-1.584537"
                              z3="1.311747"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.881621"
                              y3="-2.215108"
                              z3="-1.263074"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.981367"
                              y3="-3.386222"
                              z3="-0.292656"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.123617"
                              y3="-2.112114"
                              z3="-1.163254"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.286458"
                              y3="2.30744"
                              z3="-0.570968"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.3500"
                              y3="3.704201"
                              z3="-1.198667"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.062497"
                              y3="2.795444"
                              z3="-1.097513"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.526045"
                              y3="-0.760845"
                              z3="-0.438171"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.275035"
                              y3="-0.945867"
                              z3="-2.04403"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.23693"
                              y3="-2.409977"
                              z3="-2.280629"/>
                        <atom elementType="H"
                              id="a34"
                              x3="5.991785"
                              y3="-2.389561"
                              z3="-0.530545"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.761272"
                              y3="-0.946642"
                              z3="1.436401"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.371942"
                              y3="0.299313"
                              z3="2.888298"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.785157"
                              y3="0.892489"
                              z3="2.432015"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.247606"
                              y3="1.746978"
                              z3="1.921937"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.645045"
                              y3="-0.948117"
                              z3="0.280688"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.727145"
                              y3="2.267362"
                              z3="0.315774"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.454292"
                              y3="-1.663303"
                              z3="1.423634"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.177353"
                              y3="-1.431133"
                              z3="0.64526"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.054831"
                              y3="-2.348785"
                              z3="-0.558414"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.212166"
                              y3="-0.05919"
                              z3="0.227996"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.099733"
                              y3="0.59037"
                              z3="-0.121368"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.271617"
                              y3="1.908978"
                              z3="-0.559347"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.188797"
                              y3="2.671232"
                              z3="-0.927982"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.894369"
                              y3="2.162665"
                              z3="-0.874972"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.737306"
                              y3="0.866609"
                              z3="-0.435622"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.548966"
                              y3="0.230749"
                              z3="-0.376755"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.718173"
                              y3="0.725741"
                              z3="-0.093815"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.786403"
                              y3="1.981199"
                              z3="0.239991"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.920385"
                              y3="-0.117529"
                              z3="-0.171072"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.083843"
                              y3="-0.904691"
                              z3="-1.313755"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.202609"
                              y3="-1.699219"
                              z3="-1.455548"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.152115"
                              y3="-1.714854"
                              z3="-0.445547"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.981867"
                              y3="-0.942777"
                              z3="0.691029"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.87319"
                              y3="-0.121805"
                              z3="0.858441"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.732611"
                              y3="0.680395"
                              z3="2.127292"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.813069"
                              y3="0.065858"
                              z3="-0.06363"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.490652"
                              y3="-2.689555"
                              z3="1.787991"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.322296"
                              y3="-1.493288"
                              z3="0.786262"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.515302"
                              y3="-0.990712"
                              z3="2.277838"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.32505"
                              y3="-1.563908"
                              z3="1.321298"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.925667"
                              y3="-2.233015"
                              z3="-1.204004"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.005054"
                              y3="-3.388295"
                              z3="-0.234445"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.165792"
                              y3="-2.136744"
                              z3="-1.153054"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.276705"
                              y3="2.30632"
                              z3="-0.601023"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.343157"
                              y3="3.685325"
                              z3="-1.271724"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.05743"
                              y3="2.767802"
                              z3="-1.186257"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.54322"
                              y3="-0.76659"
                              z3="-0.533316"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.349653"
                              y3="-0.862793"
                              z3="-2.109677"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.335771"
                              y3="-2.295908"
                              z3="-2.347367"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.032558"
                              y3="-2.336895"
                              z3="-0.541299"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.724216"
                              y3="-0.983057"
                              z3="1.478258"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.291331"
                              y3="0.20494"
                              z3="2.930206"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.69932"
                              y3="0.77404"
                              z3="2.460817"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.14944"
                              y3="1.685885"
                              z3="2.018056"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.636549"
                              y3="-0.946407"
                              z3="0.27314"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.698311"
                              y3="2.251405"
                              z3="0.391651"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.43513"
                              y3="-1.600666"
                              z3="1.4976"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.164637"
                              y3="-1.395893"
                              z3="0.700246"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.051879"
                              y3="-2.358365"
                              z3="-0.46953"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.20146"
                              y3="-0.041285"
                              z3="0.234666"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.091625"
                              y3="0.592352"
                              z3="-0.14904"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.262183"
                              y3="1.900053"
                              z3="-0.621848"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.181385"
                              y3="2.646425"
                              z3="-1.02846"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.888459"
                              y3="2.130616"
                              z3="-0.980584"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.733623"
                              y3="0.846956"
                              z3="-0.506566"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.556313"
                              y3="0.21336"
                              z3="-0.454418"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.705925"
                              y3="0.71152"
                              z3="-0.105671"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.740195"
                              y3="1.947019"
                              z3="0.297592"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.9279"
                              y3="-0.106271"
                              z3="-0.190551"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.155553"
                              y3="-0.805934"
                              z3="-1.377967"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.295483"
                              y3="-1.570824"
                              z3="-1.524384"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.198288"
                              y3="-1.645766"
                              z3="-0.474332"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.96248"
                              y3="-0.961069"
                              z3="0.706557"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.832419"
                              y3="-0.170152"
                              z3="0.87962"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.616479"
                              y3="0.538142"
                              z3="2.193264"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.806635"
                              y3="0.061589"
                              z3="-0.096022"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.468821"
                              y3="-2.613917"
                              z3="1.897126"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.309489"
                              y3="-1.452176"
                              z3="0.863226"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.489452"
                              y3="-0.899854"
                              z3="2.32952"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.307277"
                              y3="-1.507396"
                              z3="1.374284"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.930262"
                              y3="-2.271087"
                              z3="-1.109725"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.994038"
                              y3="-3.384926"
                              z3="-0.107541"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.170702"
                              y3="-2.166634"
                              z3="-1.082863"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.265588"
                              y3="2.302335"
                              z3="-0.65993"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.335825"
                              y3="3.651135"
                              z3="-1.39867"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.052289"
                              y3="2.720523"
                              z3="-1.32375"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.568611"
                              y3="-0.771979"
                              z3="-0.673881"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.455956"
                              y3="-0.719404"
                              z3="-2.201037"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.480332"
                              y3="-2.098983"
                              z3="-2.449599"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.093241"
                              y3="-2.246256"
                              z3="-0.573337"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.668514"
                              y3="-1.047798"
                              z3="1.522912"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.16562"
                              y3="0.030976"
                              z3="2.983386"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.568734"
                              y3="0.568668"
                              z3="2.492747"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.994953"
                              y3="1.564368"
                              z3="2.168393"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.628041"
                              y3="-0.941112"
                              z3="0.267106"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.638596"
                              y3="2.220771"
                              z3="0.510634"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.429843"
                              y3="-1.563595"
                              z3="1.534626"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.162009"
                              y3="-1.377811"
                              z3="0.72798"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.058232"
                              y3="-2.359405"
                              z3="-0.426938"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.197836"
                              y3="-0.029755"
                              z3="0.238818"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.086421"
                              y3="0.592117"
                              z3="-0.16171"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.254559"
                              y3="1.892199"
                              z3="-0.656276"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.172942"
                              y3="2.626893"
                              z3="-1.084297"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.882553"
                              y3="2.104057"
                              z3="-1.03758"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.73102"
                              y3="0.828005"
                              z3="-0.540812"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.560394"
                              y3="0.195718"
                              z3="-0.492455"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.696893"
                              y3="0.694029"
                              z3="-0.101864"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.701251"
                              y3="1.913687"
                              z3="0.351219"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.931853"
                              y3="-0.100599"
                              z3="-0.196234"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.190429"
                              y3="-0.752618"
                              z3="-1.404617"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.343267"
                              y3="-1.497825"
                              z3="-1.556282"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.226913"
                              y3="-1.601174"
                              z3="-0.491885"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.960237"
                              y3="-0.9631"
                              z3="0.7092"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.817186"
                              y3="-0.192397"
                              z3="0.888888"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.565793"
                              y3="0.46748"
                              z3="2.221186"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.803583"
                              y3="0.054499"
                              z3="-0.107678"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.465009"
                              y3="-2.570073"
                              z3="1.951031"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.306593"
                              y3="-1.422305"
                              z3="0.90204"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.477233"
                              y3="-0.848599"
                              z3="2.354757"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.30134"
                              y3="-1.480549"
                              z3="1.398712"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.940618"
                              y3="-2.281758"
                              z3="-1.062779"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.998857"
                              y3="-3.37982"
                              z3="-0.04807"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.18082"
                              y3="-2.178215"
                              z3="-1.048716"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.256403"
                              y3="2.298199"
                              z3="-0.694149"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.325501"
                              y3="3.625618"
                              z3="-1.470874"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.04402"
                              y3="2.681908"
                              z3="-1.396266"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.587027"
                              y3="-0.779207"
                              z3="-0.75322"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.504633"
                              y3="-0.645397"
                              z3="-2.236671"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.5524"
                              y3="-1.989352"
                              z3="-2.496335"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.130996"
                              y3="-2.186883"
                              z3="-0.595529"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.652098"
                              y3="-1.070878"
                              z3="1.535038"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.110562"
                              y3="-0.055043"
                              z3="3.004359"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.5122"
                              y3="0.468423"
                              z3="2.501203"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.92399"
                              y3="1.501025"
                              z3="2.237951"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.626614"
                              y3="-0.942223"
                              z3="0.271587"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.59068"
                              y3="2.193778"
                              z3="0.591814"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.433343"
                              y3="-1.530424"
                              z3="1.560406"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.16751"
                              y3="-1.365323"
                              z3="0.746466"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.07788"
                              y3="-2.354956"
                              z3="-0.402483"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.198026"
                              y3="-0.018356"
                              z3="0.242723"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.081774"
                              y3="0.589153"
                              z3="-0.171198"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.245419"
                              y3="1.880605"
                              z3="-0.68726"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.160884"
                              y3="2.601755"
                              z3="-1.133804"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.875092"
                              y3="2.070184"
                              z3="-1.084207"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.728743"
                              y3="0.802242"
                              z3="-0.563115"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.563467"
                              y3="0.171452"
                              z3="-0.515342"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.686709"
                              y3="0.669138"
                              z3="-0.084363"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.652802"
                              y3="1.869134"
                              z3="0.422881"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.934553"
                              y3="-0.0957"
                              z3="-0.192243"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.20937"
                              y3="-0.714239"
                              z3="-1.415384"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.374227"
                              y3="-1.437615"
                              z3="-1.578532"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.253985"
                              y3="-1.554594"
                              z3="-0.512388"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.972109"
                              y3="-0.950052"
                              z3="0.702899"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.817127"
                              y3="-0.201534"
                              z3="0.896185"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.549082"
                              y3="0.420196"
                              z3="2.243185"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.802238"
                              y3="0.042762"
                              z3="-0.110336"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.474371"
                              y3="-2.532467"
                              z3="1.986968"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.310818"
                              y3="-1.387847"
                              z3="0.929629"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.469348"
                              y3="-0.805863"
                              z3="2.372358"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.302988"
                              y3="-1.465678"
                              z3="1.411244"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.963261"
                              y3="-2.27486"
                              z3="-1.033365"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.023264"
                              y3="-3.372679"
                              z3="-0.015785"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.202293"
                              y3="-2.182388"
                              z3="-1.028824"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.245253"
                              y3="2.290744"
                              z3="-0.727409"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.309468"
                              y3="3.594347"
                              z3="-1.537033"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.030688"
                              y3="2.633019"
                              z3="-1.453441"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.607451"
                              y3="-0.79116"
                              z3="-0.81601"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.527243"
                              y3="-0.595387"
                              z3="-2.248568"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.595844"
                              y3="-1.901815"
                              z3="-2.529472"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.166989"
                              y3="-2.124189"
                              z3="-0.625731"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.661708"
                              y3="-1.06819"
                              z3="1.529072"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.09386"
                              y3="-0.115983"
                              z3="3.017007"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.493483"
                              y3="0.402655"
                              z3="2.513776"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.895209"
                              y3="1.456784"
                              z3="2.290097"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.629936"
                              y3="-0.947713"
                              z3="0.285828"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.534172"
                              y3="2.163902"
                              z3="0.674739"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.428066"
                              y3="-1.491466"
                              z3="1.594526"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.166872"
                              y3="-1.346507"
                              z3="0.770211"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.09037"
                              y3="-2.353152"
                              z3="-0.364419"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.193799"
                              y3="-0.006624"
                              z3="0.24558"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.076947"
                              y3="0.587103"
                              z3="-0.187361"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.23885"
                              y3="1.868259"
                              z3="-0.727515"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.154697"
                              y3="2.576772"
                              z3="-1.194806"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.871908"
                              y3="2.040478"
                              z3="-1.142084"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.727333"
                              y3="0.783116"
                              z3="-0.596437"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.566981"
                              y3="0.15475"
                              z3="-0.548635"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.674541"
                              y3="0.647585"
                              z3="-0.073025"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.608487"
                              y3="1.821328"
                              z3="0.489502"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.935105"
                              y3="-0.092294"
                              z3="-0.189271"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.235017"
                              y3="-0.664214"
                              z3="-1.429102"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.412844"
                              y3="-1.362779"
                              z3="-1.602619"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.2818"
                              y3="-1.501839"
                              z3="-0.530988"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.976273"
                              y3="-0.943424"
                              z3="0.700186"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.807396"
                              y3="-0.220993"
                              z3="0.905299"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.515697"
                              y3="0.349386"
                              z3="2.269716"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.799245"
                              y3="0.036497"
                              z3="-0.122172"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.471835"
                              y3="-2.486524"
                              z3="2.036762"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.308293"
                              y3="-1.353676"
                              z3="0.966702"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.454331"
                              y3="-0.75394"
                              z3="2.394982"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.298079"
                              y3="-1.439976"
                              z3="1.430035"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.979508"
                              y3="-2.277183"
                              z3="-0.990305"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.038556"
                              y3="-3.365227"
                              z3="0.037102"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.217807"
                              y3="-2.193985"
                              z3="-0.998272"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.237549"
                              y3="2.280871"
                              z3="-0.76952"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.302426"
                              y3="3.561672"
                              z3="-1.616786"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.024843"
                              y3="2.589563"
                              z3="-1.526795"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.627831"
                              y3="-0.793397"
                              z3="-0.889452"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.561792"
                              y3="-0.526323"
                              z3="-2.266538"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.653078"
                              y3="-1.790353"
                              z3="-2.566129"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.205272"
                              y3="-2.052549"
                              z3="-0.652542"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.658602"
                              y3="-1.078375"
                              z3="1.529799"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.062513"
                              y3="-0.203513"
                              z3="3.030089"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.4582"
                              y3="0.304773"
                              z3="2.529054"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.843633"
                              y3="1.389417"
                              z3="2.355356"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.627348"
                              y3="-0.94606"
                              z3="0.292896"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.480391"
                              y3="2.12186"
                              z3="0.766149"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.428193"
                              y3="-1.457297"
                              z3="1.620392"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.170815"
                              y3="-1.330322"
                              z3="0.787697"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.107553"
                              y3="-2.350644"
                              z3="-0.335238"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.190978"
                              y3="0.003349"
                              z3="0.248213"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.073647"
                              y3="0.584059"
                              z3="-0.200509"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.232213"
                              y3="1.856914"
                              z3="-0.760399"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.147623"
                              y3="2.554181"
                              z3="-1.242869"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.867702"
                              y3="2.012709"
                              z3="-1.187278"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.726336"
                              y3="0.763348"
                              z3="-0.624037"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.569668"
                              y3="0.136741"
                              z3="-0.573497"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.662584"
                              y3="0.624887"
                              z3="-0.060763"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.56994"
                              y3="1.775194"
                              z3="0.543291"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.935459"
                              y3="-0.092144"
                              z3="-0.183985"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.254606"
                              y3="-0.626037"
                              z3="-1.436007"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.444702"
                              y3="-1.299667"
                              z3="-1.620172"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.309045"
                              y3="-1.451387"
                              z3="-0.546923"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.985797"
                              y3="-0.930764"
                              z3="0.695783"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.80334"
                              y3="-0.234589"
                              z3="0.912124"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.495997"
                              y3="0.292662"
                              z3="2.290354"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.797919"
                              y3="0.028935"
                              z3="-0.132396"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.476545"
                              y3="-2.446699"
                              z3="2.07454"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.310589"
                              y3="-1.320942"
                              z3="0.995276"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.445215"
                              y3="-0.710236"
                              z3="2.4122"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.299078"
                              y3="-1.421549"
                              z3="1.444046"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.998666"
                              y3="-2.273857"
                              z3="-0.958191"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.06298"
                              y3="-3.35847"
                              z3="0.077584"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.236076"
                              y3="-2.206522"
                              z3="-0.974099"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.229506"
                              y3="2.272833"
                              z3="-0.804231"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.293451"
                              y3="3.533368"
                              z3="-1.678671"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.017521"
                              y3="2.550153"
                              z3="-1.582575"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.645215"
                              y3="-0.797847"
                              z3="-0.947251"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.585535"
                              y3="-0.476374"
                              z3="-2.274804"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.698103"
                              y3="-1.697794"
                              z3="-2.592893"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.242849"
                              y3="-1.982635"
                              z3="-0.676289"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.665251"
                              y3="-1.075492"
                              z3="1.526144"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.049989"
                              y3="-0.271454"
                              z3="3.037092"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.438816"
                              y3="0.222628"
                              z3="2.545002"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.806245"
                              y3="1.335408"
                              z3="2.405354"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.627106"
                              y3="-0.947232"
                              z3="0.2977"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.433364"
                              y3="2.081644"
                              z3="0.839456"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.426692"
                              y3="-1.445033"
                              z3="1.631054"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.170171"
                              y3="-1.32278"
                              z3="0.796273"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.109127"
                              y3="-2.348993"
                              z3="-0.321412"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.188951"
                              y3="0.00777"
                              z3="0.251164"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.072787"
                              y3="0.583965"
                              z3="-0.20519"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.230843"
                              y3="1.853796"
                              z3="-0.772434"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.146891"
                              y3="2.546991"
                              z3="-1.261858"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.867497"
                              y3="2.003998"
                              z3="-1.206484"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.726465"
                              y3="0.757581"
                              z3="-0.636929"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.570335"
                              y3="0.131564"
                              z3="-0.585812"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.657782"
                              y3="0.617235"
                              z3="-0.059452"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.556507"
                              y3="1.757089"
                              z3="0.561753"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.935131"
                              y3="-0.092519"
                              z3="-0.183721"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.263514"
                              y3="-0.611166"
                              z3="-1.439883"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.458358"
                              y3="-1.27539"
                              z3="-1.626585"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.319229"
                              y3="-1.43299"
                              z3="-0.551173"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.987161"
                              y3="-0.927759"
                              z3="0.695407"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.799208"
                              y3="-0.241419"
                              z3="0.914025"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.483818"
                              y3="0.26819"
                              z3="2.297183"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.797536"
                              y3="0.027651"
                              z3="-0.137732"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.475606"
                              y3="-2.432091"
                              z3="2.090168"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.309758"
                              y3="-1.31109"
                              z3="1.006239"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.442582"
                              y3="-0.694215"
                              z3="2.419378"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.298079"
                              y3="-1.412327"
                              z3="1.452681"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.999558"
                              y3="-2.272339"
                              z3="-0.945464"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.068313"
                              y3="-3.354997"
                              z3="0.096176"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.236604"
                              y3="-2.211324"
                              z3="-0.960365"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.227757"
                              y3="2.270771"
                              z3="-0.816094"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.292785"
                              y3="3.523933"
                              z3="-1.702679"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.016993"
                              y3="2.537492"
                              z3="-1.606618"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.65074"
                              y3="-0.797464"
                              z3="-0.972186"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.597525"
                              y3="-0.456363"
                              z3="-2.28025"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.718167"
                              y3="-1.661512"
                              z3="-2.602445"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.257093"
                              y3="-1.956732"
                              z3="-0.682005"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.6639"
                              y3="-1.07693"
                              z3="1.527216"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.03852"
                              y3="-0.301641"
                              z3="3.03905"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.426317"
                              y3="0.189553"
                              z3="2.548023"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.788601"
                              y3="1.311157"
                              z3="2.424782"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.626464"
                              y3="-0.946333"
                              z3="0.297328"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.416344"
                              y3="2.063729"
                              z3="0.868043"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.427019"
                              y3="-1.445324"
                              z3="1.631125"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.170326"
                              y3="-1.322517"
                              z3="0.796513"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.109195"
                              y3="-2.348557"
                              z3="-0.321417"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.188891"
                              y3="0.008042"
                              z3="0.252312"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.073125"
                              y3="0.584156"
                              z3="-0.204705"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.231084"
                              y3="1.8539"
                              z3="-0.772519"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.147169"
                              y3="2.546838"
                              z3="-1.262378"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.867567"
                              y3="2.003846"
                              z3="-1.207001"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.72657"
                              y3="0.757526"
                              z3="-0.637048"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.570128"
                              y3="0.131266"
                              z3="-0.585283"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.657607"
                              y3="0.617193"
                              z3="-0.059386"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.557102"
                              y3="1.757948"
                              z3="0.560078"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.935217"
                              y3="-0.092538"
                              z3="-0.183637"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.263757"
                              y3="-0.611349"
                              z3="-1.439796"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.458824"
                              y3="-1.275136"
                              z3="-1.626724"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.320037"
                              y3="-1.432241"
                              z3="-0.551237"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.987714"
                              y3="-0.927221"
                              z3="0.695361"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.799286"
                              y3="-0.241341"
                              z3="0.914011"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.483865"
                              y3="0.267265"
                              z3="2.297667"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.797823"
                              y3="0.027962"
                              z3="-0.137326"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.47583"
                              y3="-2.432413"
                              z3="2.090184"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.310165"
                              y3="-1.311562"
                              z3="1.006326"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.4434"
                              y3="-0.694662"
                              z3="2.419621"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.298531"
                              y3="-1.412894"
                              z3="1.453338"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.998588"
                              y3="-2.270245"
                              z3="-0.946806"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.070799"
                              y3="-3.35479"
                              z3="0.095844"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.235515"
                              y3="-2.212503"
                              z3="-0.959171"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.227976"
                              y3="2.270962"
                              z3="-0.816322"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.293082"
                              y3="3.523619"
                              z3="-1.703539"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.017179"
                              y3="2.537369"
                              z3="-1.607292"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.650115"
                              y3="-0.797786"
                              z3="-0.97168"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.597654"
                              y3="-0.457109"
                              z3="-2.280203"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.71862"
                              y3="-1.661223"
                              z3="-2.602589"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.258172"
                              y3="-1.955498"
                              z3="-0.682069"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.66438"
                              y3="-1.076189"
                              z3="1.527263"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.037864"
                              y3="-0.303935"
                              z3="3.039033"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.426293"
                              y3="0.189427"
                              z3="2.548409"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.78993"
                              y3="1.309768"
                              z3="2.426205"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.626808"
                              y3="-0.94599"
                              z3="0.297914"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.41687"
                              y3="2.06499"
                              z3="0.866098"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-5.427014"
                              y3="-1.44613"
                              z3="1.631241"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.170221"
                              y3="-1.322721"
                              z3="0.796752"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.109268"
                              y3="-2.347933"
                              z3="-0.321997"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-4.188661"
                              y3="0.008253"
                              z3="0.25379"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.073126"
                              y3="0.584361"
                              z3="-0.203764"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.231209"
                              y3="1.8540"
                              z3="-0.771916"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.147368"
                              y3="2.546814"
                              z3="-1.262183"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.86763"
                              y3="2.00389"
                              z3="-1.206981"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.726511"
                              y3="0.757675"
                              z3="-0.636694"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.570073"
                              y3="0.131186"
                              z3="-0.585105"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.657829"
                              y3="0.617274"
                              z3="-0.060011"/>
                        <atom elementType="O"
                              id="a12"
                              x3="1.5577"
                              y3="1.758475"
                              z3="0.558769"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.93535"
                              y3="-0.092616"
                              z3="-0.184066"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.264153"
                              y3="-0.611768"
                              z3="-1.440088"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.459258"
                              y3="-1.275598"
                              z3="-1.626623"/>
                        <atom elementType="C"
                              id="a16"
                              x3="5.320342"
                              y3="-1.432461"
                              z3="-0.550809"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.987706"
                              y3="-0.927187"
                              z3="0.695604"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.799084"
                              y3="-0.241255"
                              z3="0.913792"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.483417"
                              y3="0.267738"
                              z3="2.297311"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.797751"
                              y3="0.028282"
                              z3="-0.136508"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-5.475617"
                              y3="-2.433358"
                              z3="2.090032"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-6.310256"
                              y3="-1.312387"
                              z3="1.006558"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.443686"
                              y3="-0.695732"
                              z3="2.419995"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.29858"
                              y3="-1.41411"
                              z3="1.453659"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.997704"
                              y3="-2.26758"
                              z3="-0.948512"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.073252"
                              y3="-3.354567"
                              z3="0.094506"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.234525"
                              y3="-2.213109"
                              z3="-0.958558"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.228098"
                              y3="2.271086"
                              z3="-0.815665"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.293371"
                              y3="3.523465"
                              z3="-1.703594"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.017402"
                              y3="2.537487"
                              z3="-1.607506"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.649589"
                              y3="-0.797889"
                              z3="-0.971555"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.598252"
                              y3="-0.457901"
                              z3="-2.280733"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.719234"
                              y3="-1.661935"
                              z3="-2.602335"/>
                        <atom elementType="H"
                              id="a34"
                              x3="6.25853"
                              y3="-1.955697"
                              z3="-0.681304"/>
                        <atom elementType="H"
                              id="a35"
                              x3="5.664094"
                              y3="-1.07591"
                              z3="1.52777"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.035478"
                              y3="-0.304903"
                              z3="3.039031"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.425462"
                              y3="0.19218"
                              z3="2.547098"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.791746"
                              y3="1.309509"
                              z3="2.426249"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.626698"
                              y3="-0.945583"
                              z3="0.298914"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.417443"
                              y3="2.065713"
                              z3="0.86461"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a24" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a25" order="S"/>
                        <bond atomRefs2="a3 a26" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a20" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a31" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a38" order="S"/>
                        <bond atomRefs2="a19 a37" order="S"/>
                        <bond atomRefs2="a19 a36" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                     </bondArray>
                     <formula concise="C17H20NO2">
                        <atomArray count="17 20 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">250.1873999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.924637116793</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927250050175</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927420136926</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927500242035</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927588487662</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927672090375</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927785478387</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927916219986</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.927981397611</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.928018838914</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.928028352985</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.928029388612</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.928029603506</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C O C C C C C N C O C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="40">0.016959 -0.162326 0.010421 0.306315 -0.193822 0.025213 0.012740 -0.012823 -0.123253 0.418091 -0.167787 0.452997 -0.097409 0.018764 0.014714 0.042177 0.025185 -0.049004 0.027860 -0.018470 0.023322 0.023558 0.020688 0.014684 0.025906 0.024084 0.009130 0.035794 0.034411 0.017418 0.032776 0.031694 0.035108 0.038438 0.036692 0.037333 0.024316 0.026999 0.014817 -0.053710</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C O C C C C C N C O C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="40">6.2215 5.9094 6.2393 8.2691 5.7211 6.1858 6.0776 6.1809 5.8673 7.0962 5.5017 8.2200 5.9939 6.2216 6.1066 6.0962 6.0644 6.0960 6.2516 6.2024 0.9127 0.9036 0.9004 0.9386 0.8972 0.9010 0.9230 0.8580 0.8551 0.8720 0.8133 0.8428 0.8437 0.8415 0.8630 0.8898 0.8785 0.8914 0.8998 0.7518</array>
                     <array dataType="xsd:double" dictRef="o:za" size="40">6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="40">-0.2215 0.0906 -0.2393 -0.2691 0.2789 -0.1858 -0.0776 -0.1809 0.1327 -0.0962 0.4983 -0.2200 0.0061 -0.2216 -0.1066 -0.0962 -0.0644 -0.0960 -0.2516 -0.2024 0.0873 0.0964 0.0996 0.0614 0.1028 0.0990 0.0770 0.1420 0.1449 0.1280 0.1867 0.1572 0.1563 0.1585 0.1370 0.1102 0.1215 0.1086 0.1002 0.2482</array>
                     <array dataType="xsd:double" dictRef="o:va" size="40">3.9338 3.8718 3.9041 2.1619 4.0145 4.0351 3.9948 4.0321 3.7748 3.4925 3.8347 2.3097 3.5510 4.0341 3.9941 3.9969 3.9275 3.8532 3.9208 3.9236 1.0066 1.0090 1.0105 0.9952 1.0093 1.0087 1.0061 1.0109 0.9965 1.0248 1.0057 1.0075 0.9968 0.9930 1.0030 1.0059 0.9969 0.9934 1.0261 1.0067</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="40">3.9338 3.8718 3.9041 2.1619 4.0145 4.0351 3.9948 4.0321 3.7748 3.4925 3.8347 2.3097 3.5510 4.0341 3.9941 3.9969 3.9275 3.8532 3.9208 3.9236 1.0066 1.0090 1.0105 0.9952 1.0093 1.0087 1.0061 1.0109 0.9965 1.0248 1.0057 1.0075 0.9968 0.9930 1.0030 1.0059 0.9969 0.9934 1.0261 1.0067</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="40">-0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 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="41">0.9728 0.9822 0.9871 0.9919 0.9574 0.8696 0.9943 0.9830 0.9861 0.9868 1.1768 1.3529 1.3859 1.4991 0.9665 1.4314 0.9657 1.4222 0.9487 0.9262 1.3367 1.4828 0.9566 1.2601 0.9828 0.9518 1.3498 1.3132 1.5052 0.9480 1.4147 0.9579 1.4363 0.9607 1.4537 0.9661 0.9322 0.9826 0.9985 0.9830 0.9364</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">0 1 0 20 0 21 0 22 1 2 1 3 1 23 2 24 2 25 2 26 3 4 4 5 4 19 5 6 5 27 6 7 6 28 7 8 7 29 8 9 8 19 9 10 9 30 10 11 10 12 11 39 12 13 12 17 13 14 13 31 14 15 14 32 15 16 15 33 16 17 16 34 17 18 18 35 18 36 18 37 19 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C O C C C C C N C O C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="40">-0.221537 0.090555 -0.239275 -0.269072 0.278937 -0.185782 -0.077599 -0.180935 0.132704 -0.096194 0.498291 -0.220006 0.006118 -0.221581 -0.106615 -0.096201 -0.064439 -0.095982 -0.251616 -0.202350 0.087259 0.096365 0.099562 0.061415 0.102829 0.099005 0.076950 0.141956 0.144908 0.127991 0.186676 0.157237 0.156295 0.158461 0.136976 0.110160 0.121486 0.108628 0.100199 0.248223</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="900"
                            units="nonsi:electronvolt">-529.7626 -526.8695 -398.8878 -288.3514 -284.8584 -284.7199 -284.5664 -284.4669 -284.1194 -284.0051 -283.7364 -283.6022 -283.5806 -283.4046 -283.2428 -283.0878 -283.0319 -282.7506 -281.9521 -281.7010 -38.1674 -34.9341 -34.2722 -30.8547 -29.8655 -28.3816 -28.1785 -27.5265 -27.1429 -26.3301 -25.9204 -25.5252 -24.4254 -24.3737 -23.7271 -23.2669 -22.9081 -22.0594 -21.6828 -21.0985 -20.8739 -20.2530 -19.9898 -19.7601 -19.3275 -19.0352 -18.7095 -18.5592 -18.1194 -17.9812 -17.9131 -17.7307 -17.5777 -17.2951 -17.1505 -16.8741 -16.4875 -16.2594 -15.9449 -15.8842 -15.8235 -15.8028 -15.6472 -15.4251 -14.9662 -14.8618 -14.1166 -14.0191 -13.4389 -13.0105 -12.4042 -11.4094 -4.0228 -2.2729 -1.9543 -1.3972 -1.0232 -0.7019 -0.3140 0.5000 0.8753 0.9004 1.0832 1.1331 1.6608 1.7444 1.8888 2.0435 2.0730 2.2643 2.2837 2.3789 2.5216 2.5939 2.8309 2.9496 3.0262 3.1276 3.2713 3.3488 3.4865 3.6676 3.7921 3.8960 4.0330 4.0940 4.2155 4.3753 4.5247 4.7283 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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C17H20NO2">
                  <atomArray count="17 20 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.1873999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12,18-19H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,3,19,16,15,7,17,8,6,14,20,2,18,9,5,13,11,10,12,4/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:40CCCOC3C3C3C3C3NC3OC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s13s17;s18;s5s9;s1;s1;s1;s2;s3;s3;s3;s6;s7;s8;s10;s14;s15;s16;s17;s19;s19;s19;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-864.90837282</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1456.81146174</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2321.71983457</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4045.96169568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1724.24186111</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1725.27775062</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">860.36937779</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00527564</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">71.999995586260</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">71.999995586260</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">143.999991172520</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-84.922133581040</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="900"
                            units="nonsi:electronvolt">-529.7595 -526.8723 -398.7264 -288.2894 -284.6350 -284.6105 -284.4639 -284.3616 -284.0247 -283.9049 -283.6325 -283.5078 -283.4934 -283.3947 -283.1018 -283.0025 -282.9347 -282.6487 -281.8694 -281.6277 -38.4202 -35.1564 -34.3273 -31.0022 -29.9857 -28.4504 -28.2639 -27.6157 -27.1400 -26.4022 -26.0052 -25.6305 -24.4660 -24.4558 -23.7471 -23.3505 -22.9326 -22.1464 -21.7509 -21.3728 -20.9726 -20.3376 -20.0066 -19.7551 -19.3954 -19.0246 -18.9078 -18.6042 -18.1891 -18.0680 -17.9329 -17.7663 -17.6379 -17.2214 -17.1407 -16.8021 -16.5870 -16.3119 -15.9143 -15.8719 -15.8382 -15.7534 -15.6573 -15.4702 -15.0271 -14.8790 -14.1511 -14.0079 -13.4531 -13.0609 -12.5806 -11.4400 -3.8139 -2.2181 -1.7855 -1.3864 -1.0641 -0.8606 -0.2064 0.5240 0.6804 0.7921 1.0984 1.2967 1.5675 1.7528 1.9534 2.0203 2.0636 2.1992 2.3391 2.3688 2.5055 2.6221 2.8465 3.0170 3.0951 3.1663 3.3748 3.3924 3.5087 3.8430 3.8979 4.0229 4.0407 4.1236 4.3414 4.4290 4.4650 4.7429 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44.5975 44.8996 45.2697 45.3803 45.6089 45.7977 45.8594 46.0481 46.1914 46.3525 46.6404 46.9886 47.0958 47.4054 47.5070 48.2989 48.4005 48.5395 49.4934 49.6029 49.9988 50.5961 51.0798 51.2704 51.6689 51.7139 52.0609 52.2751 52.7427 52.8686 53.1248 53.5475 53.6078 53.8113 54.0632 54.3627 54.6991 54.8470 54.9773 55.2581 55.3139 55.6003 55.9775 56.5329 56.6191 56.9850 57.2513 57.6288 58.1268 58.1940 58.7603 59.2790 59.7004 59.8703 59.8931 60.2785 60.3982 60.9061 61.0361 61.1630 61.5609 61.7160 62.0753 62.4529 62.5237 63.4180 63.5047 63.7805 64.1164 64.3893 64.7467 64.8235 65.1010 65.6062 66.4426 66.6500 66.7793 67.0864 67.4420 67.7304 67.7963 68.5444 68.9072 69.0664 69.1798 69.2678 69.8494 69.9698 70.0341 70.7693 70.9130 71.1884 71.5802 71.7708 72.0272 72.3350 72.6494 73.1053 73.1826 73.3315 73.6068 73.7628 73.8338 73.9770 74.1292 74.3015 74.8005 74.8877 74.9960 75.1636 75.3345 75.4694 75.5697 75.8205 76.1013 76.4413 76.4736 76.6344 76.8331 76.9209 76.9520 77.0469 77.2393 77.3319 77.5994 77.7184 77.9637 78.1992 78.4566 78.5906 78.7678 78.8496 78.9693 79.3093 79.4496 79.6933 79.7365 79.9127 79.9538 80.2575 80.4262 80.4910 80.8303 80.9741 81.0085 81.1748 81.2880 81.5154 81.5621 81.7392 81.9760 82.0264 82.1688 82.3140 82.5057 82.5853 82.7279 82.8085 83.1989 83.3624 83.3792 83.6101 83.9309 83.9969 84.0836 84.3145 84.4585 84.7091 84.8382 85.0708 85.2907 85.3177 85.4343 85.4701 85.6390 86.0322 86.0954 86.2677 86.4021 86.7037 86.8667 86.9170 87.0204 87.1597 87.2245 87.6416 87.8224 87.8995 88.1034 88.2215 88.4089 88.4867 88.6275 88.6842 88.8877 89.1079 89.2826 89.3996 89.6619 89.7563 89.9536 90.0868 90.3307 90.5307 90.8129 90.9217 91.0951 91.1036 91.3529 91.4721 91.5842 91.6798 91.8209 92.1401 92.2894 92.4660 92.5565 92.6440 92.8086 92.9842 93.2001 93.4016 93.5100 93.7620 93.9750 94.0838 94.2736 94.4361 94.6373 94.7116 94.9146 95.2135 95.3986 95.4247 95.5672 95.7091 95.9591 96.0486 96.1943 96.3359 96.5274 96.7682 96.8434 97.2209 97.3284 97.4695 97.6148 97.9367 98.0231 98.2384 98.6365 98.9319 99.4095 99.5479 99.7237 100.0026 100.2356 100.3968 100.6482 100.7290 101.0200 101.1519 101.4426 101.7725 102.0116 102.0973 102.3145 102.4245 102.5588 102.6549 102.8060 102.9112 103.1288 103.1376 103.3569 103.5318 103.6291 103.8420 104.0236 104.0880 104.2854 104.4689 104.7995 104.8740 105.0591 105.2284 105.5173 105.6911 105.8091 106.0670 106.2376 106.4973 106.6972 107.1740 107.3089 107.6374 107.8226 108.0102 108.3000 108.3772 108.5538 108.6022 108.6427 109.0731 109.1717 109.2089 109.4947 109.9303 110.0482 110.1488 110.2685 110.5976 110.8657 111.2300 111.3049 111.3407 111.4275 111.7347 111.9200 112.0053 112.1257 112.2790 112.5469 112.8683 112.9935 113.1111 113.2286 113.4308 113.5818 113.7320 113.9254 114.0390 114.1663 114.2536 114.5414 114.7272 114.8173 115.0396 115.1397 115.3262 115.5259 115.5816 115.6692 115.9160 116.2076 116.3495 116.6545 116.7333 116.8281 117.1086 117.5286 117.7078 117.7834 117.9972 118.1405 118.4032 118.7100 119.2457 119.4301 119.6181 119.6861 120.0488 120.5954 120.9527 121.1339 121.3241 121.4652 121.9105 122.3094 122.6677 123.0353 123.1075 123.5311 124.0052 124.3526 124.6039 124.8875 125.3872 125.5255 125.7163 125.8084 126.0515 126.2317 126.3890 126.5416 126.7487 127.2606 127.4780 127.6499 127.7578 128.0433 128.3558 128.7836 128.9388 129.0950 129.2461 129.5378 129.7706 130.0465 130.1685 130.3495 130.6627 130.8803 131.1164 131.2667 131.4809 131.6435 132.3073 132.5510 132.7910 133.0716 133.4819 133.5430 133.9657 134.2435 134.9441 135.1914 135.5801 135.9364 136.2251 136.9744 137.3894 138.1305 139.1213 139.4771 140.0193 140.1231 140.2335 140.6238 140.7678 141.3560 141.5229 141.7429 141.8753 142.2065 142.3580 142.7189 142.9440 143.0551 143.3482 143.6034 143.7764 144.5633 144.8826 144.9572 145.4806 145.7242 145.9344 146.0561 146.1953 146.3131 146.5939 146.9170 147.0935 147.4324 147.6460 147.9217 148.2643 148.4613 148.8833 149.3874 149.4228 149.8820 150.4678 150.8032 151.1209 151.8640 151.8815 152.0208 152.7511 152.9542 153.2330 153.6373 154.0015 154.3900 154.4409 154.6132 155.1719 155.5936 156.1364 156.8025 158.2408 158.7552 159.3708 159.4412 160.2013 161.1217 161.3776 161.7959 162.7530 164.2205 164.9323 165.8418 166.3052 168.1084 169.9368 172.3997 174.5390 176.0261 177.7176 178.2586 178.4551 179.4892 183.2553 183.9401 184.2200 186.1550 187.8134 189.3798 191.1632 191.5553 200.9551 201.8325 204.8735 205.5054 611.1688 618.2676 628.0177 628.8335 629.1252 630.9426 631.2962 632.1468 632.8444 633.3076 633.4266 636.4688 643.1249 643.5784 646.1468 653.3852 655.0985 900.0007 1197.9155 1213.7586</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C O C C C C C N C O C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="40">-0.222000 0.102055 -0.240498 -0.270873 0.301960 -0.184998 -0.065361 -0.192902 0.124464 -0.117237 0.474740 -0.188950 0.034518 -0.219908 -0.109482 -0.096417 -0.058594 -0.121246 -0.247667 -0.220077 0.086188 0.095887 0.098246 0.056267 0.102183 0.097769 0.078027 0.140668 0.145060 0.130749 0.193720 0.154496 0.155863 0.157510 0.135141 0.107010 0.124530 0.103366 0.114213 0.241580</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C O C C C C C N C O C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="40">0.020198 -0.175646 0.014116 0.326166 -0.201620 0.024641 0.012113 -0.014854 -0.133629 0.424947 -0.186406 0.480879 -0.095484 0.018215 0.015485 0.040944 0.025569 -0.054033 0.033222 -0.016013 0.022312 0.022544 0.019111 0.014288 0.024896 0.023088 0.008547 0.036115 0.034138 0.024034 0.027702 0.031907 0.035242 0.038598 0.036572 0.036262 0.024152 0.024327 0.018606 -0.061253</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C O C C C C C N C O C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="40">6.2220 5.8979 6.2405 8.2709 5.6980 6.1850 6.0654 6.1929 5.8755 7.1172 5.5253 8.1890 5.9655 6.2199 6.1095 6.0964 6.0586 6.1212 6.2477 6.2201 0.9138 0.9041 0.9018 0.9437 0.8978 0.9022 0.9220 0.8593 0.8549 0.8693 0.8063 0.8455 0.8441 0.8425 0.8649 0.8930 0.8755 0.8966 0.8858 0.7584</array>
                     <array dataType="xsd:double" dictRef="o:za" size="40">6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="40">-0.2220 0.1021 -0.2405 -0.2709 0.3020 -0.1850 -0.0654 -0.1929 0.1245 -0.1172 0.4747 -0.1890 0.0345 -0.2199 -0.1095 -0.0964 -0.0586 -0.1212 -0.2477 -0.2201 0.0862 0.0959 0.0982 0.0563 0.1022 0.0978 0.0780 0.1407 0.1451 0.1307 0.1937 0.1545 0.1559 0.1575 0.1351 0.1070 0.1245 0.1034 0.1142 0.2416</array>
                     <array dataType="xsd:double" dictRef="o:va" size="40">3.9338 3.8659 3.9043 2.1625 3.9658 4.0372 3.9792 4.0667 3.7061 3.4611 3.8845 2.3441 3.5106 4.0437 4.0020 4.0012 3.9300 3.8849 3.9242 3.9845 1.0072 1.0096 1.0110 0.9971 1.0099 1.0096 1.0067 1.0120 0.9967 1.0139 0.9974 1.0102 0.9974 0.9938 1.0043 1.0066 0.9955 0.9950 1.0256 1.0141</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="40">3.9338 3.8659 3.9043 2.1625 3.9658 4.0372 3.9792 4.0667 3.7061 3.4611 3.8845 2.3441 3.5106 4.0437 4.0020 4.0012 3.9300 3.8849 3.9242 3.9845 1.0072 1.0096 1.0110 0.9971 1.0099 1.0096 1.0067 1.0120 0.9967 1.0139 0.9974 1.0102 0.9974 0.9938 1.0043 1.0066 0.9955 0.9950 1.0256 1.0141</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="40">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -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="41">0.9710 0.9834 0.9880 0.9931 0.9565 0.8717 0.9959 0.9838 0.9870 0.9869 1.1732 1.3530 1.3644 1.5004 0.9656 1.4230 0.9663 1.4309 0.9510 0.8425 1.3739 1.5106 0.9578 1.3071 0.9696 0.9563 1.3453 1.3194 1.5063 0.9519 1.4192 0.9578 1.4373 0.9608 1.4609 0.9650 0.9335 0.9821 1.0015 0.9829 0.9401</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">0 1 0 20 0 21 0 22 1 2 1 3 1 23 2 24 2 25 2 26 3 4 4 5 4 19 5 6 5 27 6 7 6 28 7 8 7 29 8 9 8 19 9 10 9 30 10 11 10 12 11 39 12 13 12 17 13 14 13 31 14 15 14 32 15 16 15 33 16 17 16 34 17 18 18 35 18 36 18 37 19 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.016545797</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-864.928029389218</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-8.63097 11.38121 2.75025 -9.00621 8.69795 -0.30827 5.90749 -5.76382 0.14367</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.77120</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.04382</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">270.35</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-864.92802939</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.34115919</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01614727</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">-864.56789039</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01897982</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.34115919</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.36013900</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-864.56789039</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-864.56694618</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-864.56694618</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06548168</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-864.63242786</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.29560153</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
