<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="2">1 2</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="2">11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="2">5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C H H C C H C H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="16">1 1 2 2 1 1 2 1 2 2 2 2 2 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-7.41753"
                        y3="0.65404"
                        z3="0.00955"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-5.89667"
                        y3="0.80775"
                        z3="0.04246"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-7.75255"
                        y3="0.07829"
                        z3="0.88019"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-7.71607"
                        y3="0.09418"
                        z3="-0.8844"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-8.11439"
                        y3="2.00535"
                        z3="0.00738"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.20176"
                        y3="-0.55389"
                        z3="0.04096"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-5.53007"
                        y3="-1.13858"
                        z3="0.90781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.71658"
                        y3="-0.42003"
                        z3="0.08706"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-5.47725"
                        y3="-1.11642"
                        z3="-0.85799"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.60452"
                        y3="1.37263"
                        z3="0.9369"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-5.56952"
                        y3="1.39306"
                        z3="-0.82636"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-7.86126"
                        y3="2.57881"
                        z3="0.90481"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-9.20045"
                        y3="1.87168"
                        z3="-0.01525"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-7.82623"
                        y3="2.5939"
                        z3="-0.8695"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.21453"
                        y3="0.36087"
                        z3="-0.47327"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.11813"
                        y3="-1.22916"
                        z3="0.49066"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C5H11">
                  <atomArray count="5 11" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">60.0535</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.4175,.654,.0095;-5.8967,.8077,.0425;-7.7526,.0783,.8802;-7.7161,.0942,-.8844;-8.1144,2.0053,.0074;-5.2018,-.5539,.041;-5.5301,-1.1386,.9078;-3.7166,-.42,.0871;-5.4772,-1.1164,-.858;-5.6045,1.3726,.9369;-5.5695,1.3931,-.8264;-7.8613,2.5788,.9048;-9.2005,1.8717,-.0152;-7.8262,2.5939,-.8695;-3.2145,.3609,-.4733;-3.1181,-1.2292,.4907;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">366</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">Pentanol_W_0_b_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">40</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">309</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">177.2247882056 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.163e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.013 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">0.007 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.021 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">366</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">Pentanol_W_0_b_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">40</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">309</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">184.6971267027 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.284e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.013 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">0.007 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.021 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="-7.41753"
                                 y3="0.65404"
                                 z3="0.00955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-5.89667"
                                 y3="0.80775"
                                 z3="0.04246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-7.75255"
                                 y3="0.07829"
                                 z3="0.88019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-7.71607"
                                 y3="0.09418"
                                 z3="-0.8844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-8.11439"
                                 y3="2.00535"
                                 z3="0.00738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.20176"
                                 y3="-0.55389"
                                 z3="0.04096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-5.53007"
                                 y3="-1.13858"
                                 z3="0.90781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.71658"
                                 y3="-0.42003"
                                 z3="0.08706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-5.47725"
                                 y3="-1.11642"
                                 z3="-0.85799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-5.60452"
                                 y3="1.37263"
                                 z3="0.9369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-5.56952"
                                 y3="1.39306"
                                 z3="-0.82636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-7.86126"
                                 y3="2.57881"
                                 z3="0.90481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-9.20045"
                                 y3="1.87168"
                                 z3="-0.01525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-7.82623"
                                 y3="2.5939"
                                 z3="-0.8695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.21453"
                                 y3="0.36087"
                                 z3="-0.47327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.11813"
                                 y3="-1.22916"
                                 z3="0.49066">
                              <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 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C5H11">
                           <atomArray count="5 11" elementType="C H"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">60.0535</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.4175,.654,.0095;-5.8967,.8077,.0425;-7.7526,.0783,.8802;-7.7161,.0942,-.8844;-8.1144,2.0053,.0074;-5.2018,-.5539,.041;-5.5301,-1.1386,.9078;-3.7166,-.42,.0871;-5.4772,-1.1164,-.858;-5.6045,1.3726,.9369;-5.5695,1.3931,-.8264;-7.8613,2.5788,.9048;-9.2005,1.8717,-.0152;-7.8262,2.5939,-.8695;-3.2145,.3609,-.4733;-3.1181,-1.2292,.4907;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 VeryTightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"># geometry settings</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># Step qn</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 100</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">method</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Z_tol 1e-10</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"># calculate partial charges</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">elprop</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"># calculate el-static properties</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Dipole true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Quadrupole true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Polar 1</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="-7.413935"
                              y3="0.657894"
                              z3="0.01246"/>
                        <atom elementType="C"
                              id="a2"
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                        <bond atomRefs2="a1 a5" order="S"/>
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                        <bond atomRefs2="a8 a16" order="S"/>
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                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
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                  <molecule id="molecule">
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                              x3="-7.422551"
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                              x3="-3.22277"
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                              z3="-0.491097"/>
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                              y3="-1.319626"
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                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
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                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="-7.418404"
                              y3="0.669937"
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                              x3="-5.906921"
                              y3="0.873291"
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                              y3="0.08953"
                              z3="0.887792"/>
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                              x3="-3.223878"
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                              z3="-0.542847"/>
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                              y3="-1.381996"
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                        <bond atomRefs2="a1 a3" order="S"/>
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                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.4184,.6699,.0202;-5.9069,.8733,.0989;-7.7474,.0895,.8878;-7.6634,.078,-.8676;-8.1577,2.0043,-.0205;-5.1491,-.4516,.1832;-5.5153,-1.1559,.9359;-3.76,-.514,.0093;-5.2483,-1.0448,-.7952;-5.6493,1.4392,.9976;-5.5523,1.4481,-.7614;-7.9433,2.5992,.8702;-9.2351,1.8485,-.0646;-7.8678,2.5894,-.8959;-3.2239,.2614,-.5428;-3.1794,-1.382,.326;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-7.409793"
                              y3="0.676828"
                              z3="0.020413"/>
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                              id="a2"
                              x3="-5.900921"
                              y3="0.898224"
                              z3="0.119566"/>
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                              id="a3"
                              x3="-7.739041"
                              y3="0.087013"
                              z3="0.881573"/>
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                              x3="-7.631718"
                              y3="0.082074"
                              z3="-0.871906"/>
                        <atom elementType="C"
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                              x3="-8.172785"
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                              x3="-5.136014"
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                              x3="-5.533218"
                              y3="-1.131045"
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                              x3="-3.771717"
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                              y3="-1.021484"
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                              z3="1.020385"/>
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                              z3="-0.738249"/>
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                              z3="-0.086473"/>
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                              x3="-7.881853"
                              y3="2.590041"
                              z3="-0.896418"/>
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                              x3="-3.230078"
                              y3="0.21273"
                              z3="-0.590978"/>
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                              x3="-3.221001"
                              y3="-1.44003"
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                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                     <formula concise="C5H11">
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                     <property dictRef="cml:molmass">
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               <module cmlx:templateRef="geometry">
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                              y3="0.678411"
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                        <bond atomRefs2="a8 a16" order="S"/>
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                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="-7.4050"
                              y3="0.678777"
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                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="-7.404856"
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                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              id="a1"
                              x3="-7.405154"
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                        <bond atomRefs2="a8 a16" order="S"/>
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                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
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               </module>
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                              x3="-3.239488"
                              y3="-1.445613"
                              z3="0.268598"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.4049,.6787,.0208;-5.8955,.9061,.1216;-7.7349,.0839,.8784;-7.62,.086,-.8747;-8.1748,1.9938,-.0251;-5.1351,-.4008,.2365;-5.533,-1.1147,.9639;-3.7785,-.5466,-.0254;-5.1589,-1.0388,-.7586;-5.6507,1.4791,1.0214;-5.5335,1.4777,-.7378;-7.9967,2.5843,.8762;-9.2467,1.8097,-.0968;-7.8795,2.5948,-.8879;-3.2354,.2047,-.6001;-3.2395,-1.4456,.2686;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.40515"
                              y3="0.67844"
                              z3="0.035054"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.895806"
                              y3="0.905306"
                              z3="0.140528"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.740348"
                              y3="0.099791"
                              z3="0.901487"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.616278"
                              y3="0.069626"
                              z3="-0.850609"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.172842"
                              y3="1.993454"
                              z3="-0.039116"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.135845"
                              y3="-0.403919"
                              z3="0.232201"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.536365"
                              y3="-1.132046"
                              z3="0.943891"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.779515"
                              y3="-0.545888"
                              z3="-0.031897"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.159096"
                              y3="-1.021444"
                              z3="-0.776168"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.651232"
                              y3="1.461638"
                              z3="1.050744"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.533625"
                              y3="1.492457"
                              z3="-0.708294"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.98616"
                              y3="2.607323"
                              z3="0.844818"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.245703"
                              y3="1.809965"
                              z3="-0.09685"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.883442"
                              y3="2.570835"
                              z3="-0.919892"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.23639"
                              y3="0.215783"
                              z3="-0.592988"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.239714"
                              y3="-1.448841"
                              z3="0.248099"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.4051,.6784,.0351;-5.8958,.9053,.1405;-7.7403,.0998,.9015;-7.6163,.0696,-.8506;-8.1728,1.9935,-.0391;-5.1358,-.4039,.2322;-5.5364,-1.132,.9439;-3.7795,-.5459,-.0319;-5.1591,-1.0214,-.7762;-5.6512,1.4616,1.0507;-5.5336,1.4925,-.7083;-7.9862,2.6073,.8448;-9.2457,1.81,-.0969;-7.8834,2.5708,-.9199;-3.2364,.2158,-.593;-3.2397,-1.4488,.2481;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.404637"
                              y3="0.679247"
                              z3="0.004181"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.895277"
                              y3="0.908204"
                              z3="0.100524"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.728408"
                              y3="0.066278"
                              z3="0.851404"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.623917"
                              y3="0.104801"
                              z3="-0.901977"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.177745"
                              y3="1.993198"
                              z3="-0.009714"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.132657"
                              y3="-0.392556"
                              z3="0.244619"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.526502"
                              y3="-1.089557"
                              z3="0.990959"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.778317"
                              y3="-0.547734"
                              z3="-0.0201"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.153607"
                              y3="-1.062187"
                              z3="-0.731256"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.651601"
                              y3="1.501152"
                              z3="0.987778"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.5333"
                              y3="1.461956"
                              z3="-0.77051"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.012526"
                              y3="2.554928"
                              z3="0.912256"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.248104"
                              y3="1.80915"
                              z3="-0.101207"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.873274"
                              y3="2.62245"
                              z3="-0.848987"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.23192"
                              y3="0.192259"
                              z3="-0.605935"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.245718"
                              y3="-1.449108"
                              z3="0.278973"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.4046,.6792,.0042;-5.8953,.9082,.1005;-7.7284,.0663,.8514;-7.6239,.1048,-.902;-8.1777,1.9932,-.0097;-5.1327,-.3926,.2446;-5.5265,-1.0896,.991;-3.7783,-.5477,-.0201;-5.1536,-1.0622,-.7313;-5.6516,1.5012,.9878;-5.5333,1.462,-.7705;-8.0125,2.5549,.9123;-9.2481,1.8092,-.1012;-7.8733,2.6225,-.849;-3.2319,.1923,-.6059;-3.2457,-1.4491,.279;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.403203"
                              y3="0.679796"
                              z3="-0.008481"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.894031"
                              y3="0.910932"
                              z3="0.091633"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.725786"
                              y3="0.053335"
                              z3="0.829322"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.621086"
                              y3="0.118778"
                              z3="-0.923221"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.179473"
                              y3="1.991994"
                              z3="-0.002105"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.130548"
                              y3="-0.385505"
                              z3="0.254871"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.515636"
                              y3="-1.066302"
                              z3="1.020998"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.779647"
                              y3="-0.549682"
                              z3="-0.023366"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.157679"
                              y3="-1.083935"
                              z3="-0.702773"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.656067"
                              y3="1.514795"
                              z3="0.973277"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.528168"
                              y3="1.455851"
                              z3="-0.783304"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.026798"
                              y3="2.532816"
                              z3="0.934368"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.248144"
                              y3="1.807692"
                              z3="-0.111082"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.866366"
                              y3="2.640982"
                              z3="-0.822997"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.235278"
                              y3="0.184469"
                              z3="-0.618356"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.249602"
                              y3="-1.453534"
                              z3="0.272227"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.4032,.6798,-.0085;-5.894,.9109,.0916;-7.7258,.0533,.8293;-7.6211,.1188,-.9232;-8.1795,1.992,-.0021;-5.1305,-.3855,.2549;-5.5156,-1.0663,1.021;-3.7796,-.5497,-.0234;-5.1577,-1.0839,-.7028;-5.6561,1.5148,.9733;-5.5282,1.4559,-.7833;-8.0268,2.5328,.9344;-9.2481,1.8077,-.1111;-7.8664,2.641,-.823;-3.2353,.1845,-.6184;-3.2496,-1.4535,.2722;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.396364"
                              y3="0.680891"
                              z3="-0.022167"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.890213"
                              y3="0.919122"
                              z3="0.109488"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.729294"
                              y3="0.040057"
                              z3="0.800614"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.59484"
                              y3="0.131876"
                              z3="-0.948544"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.181203"
                              y3="1.987914"
                              z3="-0.009111"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.122475"
                              y3="-0.371522"
                              z3="0.279748"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.48138"
                              y3="-1.031575"
                              z3="1.077003"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.786615"
                              y3="-0.555784"
                              z3="-0.050085"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.18827"
                              y3="-1.10696"
                              z3="-0.651483"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.674842"
                              y3="1.514213"
                              z3="1.002904"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.508268"
                              y3="1.475623"
                              z3="-0.751162"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.045916"
                              y3="2.515824"
                              z3="0.937358"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.24699"
                              y3="1.799054"
                              z3="-0.136751"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.859617"
                              y3="2.65083"
                              z3="-0.815431"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.255668"
                              y3="0.166686"
                              z3="-0.671706"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.255554"
                              y3="-1.463769"
                              z3="0.230336"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3964,.6809,-.0222;-5.8902,.9191,.1095;-7.7293,.0401,.8006;-7.5948,.1319,-.9485;-8.1812,1.9879,-.0091;-5.1225,-.3715,.2797;-5.4814,-1.0316,1.077;-3.7866,-.5558,-.0501;-5.1883,-1.107,-.6515;-5.6748,1.5142,1.0029;-5.5083,1.4756,-.7512;-8.0459,2.5158,.9374;-9.247,1.7991,-.1368;-7.8596,2.6508,-.8154;-3.2557,.1667,-.6717;-3.2556,-1.4638,.2303;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.3852"
                              y3="0.682289"
                              z3="-0.024857"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.884463"
                              y3="0.930292"
                              z3="0.152582"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.737088"
                              y3="0.03551"
                              z3="0.785241"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.550786"
                              y3="0.134696"
                              z3="-0.958767"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.180852"
                              y3="1.982494"
                              z3="-0.031277"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.11292"
                              y3="-0.357644"
                              z3="0.307108"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.440474"
                              y3="-1.00856"
                              z3="1.125756"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.800197"
                              y3="-0.56477"
                              z3="-0.092234"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.225366"
                              y3="-1.113238"
                              z3="-0.607958"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.698704"
                              y3="1.497372"
                              z3="1.070747"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.484008"
                              y3="1.516082"
                              z3="-0.67969"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.057755"
                              y3="2.52085"
                              z3="0.910981"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.243991"
                              y3="1.783038"
                              z3="-0.165178"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.858304"
                              y3="2.639982"
                              z3="-0.841548"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.290942"
                              y3="0.150273"
                              z3="-0.740007"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.266458"
                              y3="-1.476186"
                              z3="0.170113"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3852,.6823,-.0249;-5.8845,.9303,.1526;-7.7371,.0355,.7852;-7.5508,.1347,-.9588;-8.1809,1.9825,-.0313;-5.1129,-.3576,.3071;-5.4405,-1.0086,1.1258;-3.8002,-.5648,-.0922;-5.2254,-1.1132,-.608;-5.6987,1.4974,1.0707;-5.484,1.5161,-.6797;-8.0578,2.5208,.911;-9.244,1.783,-.1652;-7.8583,2.64,-.8415;-3.2909,.1503,-.74;-3.2665,-1.4762,.1701;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.373326"
                              y3="0.68228"
                              z3="-0.016688"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.879546"
                              y3="0.939385"
                              z3="0.206122"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.747181"
                              y3="0.039455"
                              z3="0.786589"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.504544"
                              y3="0.125973"
                              z3="-0.951386"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.176113"
                              y3="1.977061"
                              z3="-0.06091"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.10323"
                              y3="-0.348791"
                              z3="0.331475"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.401223"
                              y3="-1.001964"
                              z3="1.159397"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.817161"
                              y3="-0.569879"
                              z3="-0.136063"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.267613"
                              y3="-1.103988"
                              z3="-0.578231"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.721417"
                              y3="1.471948"
                              z3="1.149534"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.465042"
                              y3="1.557289"
                              z3="-0.595271"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.064786"
                              y3="2.538389"
                              z3="0.869313"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.236872"
                              y3="1.767664"
                              z3="-0.199032"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.850094"
                              y3="2.616789"
                              z3="-0.88381"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.332779"
                              y3="0.144308"
                              z3="-0.803818"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.276584"
                              y3="-1.483438"
                              z3="0.10379"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3733,.6823,-.0167;-5.8795,.9394,.2061;-7.7472,.0395,.7866;-7.5045,.126,-.9514;-8.1761,1.9771,-.0609;-5.1032,-.3488,.3315;-5.4012,-1.002,1.1594;-3.8172,-.5699,-.1361;-5.2676,-1.104,-.5782;-5.7214,1.4719,1.1495;-5.465,1.5573,-.5953;-8.0648,2.5384,.8693;-9.2369,1.7677,-.199;-7.8501,2.6168,-.8838;-3.3328,.1443,-.8038;-3.2766,-1.4834,.1038;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.366527"
                              y3="0.681111"
                              z3="-0.006504"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.877096"
                              y3="0.943251"
                              z3="0.244342"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.756806"
                              y3="0.044724"
                              z3="0.793942"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.475763"
                              y3="0.115777"
                              z3="-0.938963"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.170231"
                              y3="1.973801"
                              z3="-0.082232"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.097247"
                              y3="-0.344761"
                              z3="0.34642"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.374251"
                              y3="-1.004706"
                              z3="1.176061"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.830174"
                              y3="-0.570006"
                              z3="-0.167083"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.29299"
                              y3="-1.096143"
                              z3="-0.560946"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.735688"
                              y3="1.455056"
                              z3="1.201464"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.457062"
                              y3="1.580462"
                              z3="-0.538705"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.069315"
                              y3="2.552062"
                              z3="0.838737"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.229197"
                              y3="1.760013"
                              z3="-0.227439"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.836382"
                              y3="2.598685"
                              z3="-0.913308"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.363192"
                              y3="0.14799"
                              z3="-0.842446"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.285589"
                              y3="-1.484836"
                              z3="0.05767"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3665,.6811,-.0065;-5.8771,.9433,.2443;-7.7568,.0447,.7939;-7.4758,.1158,-.939;-8.1702,1.9738,-.0822;-5.0972,-.3448,.3464;-5.3743,-1.0047,1.1761;-3.8302,-.57,-.1671;-5.293,-1.0961,-.5609;-5.7357,1.4551,1.2015;-5.4571,1.5805,-.5387;-8.0693,2.5521,.8387;-9.2292,1.76,-.2274;-7.8364,2.5987,-.9133;-3.3632,.148,-.8424;-3.2856,-1.4848,.0577;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.363498"
                              y3="0.680413"
                              z3="-0.001107"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.876584"
                              y3="0.94499"
                              z3="0.263498"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.761583"
                              y3="0.048524"
                              z3="0.798981"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.46273"
                              y3="0.109067"
                              z3="-0.931184"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.167142"
                              y3="1.972031"
                              z3="-0.093626"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.092836"
                              y3="-0.341563"
                              z3="0.354029"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.361823"
                              y3="-1.006417"
                              z3="1.182534"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.837152"
                              y3="-0.5696"
                              z3="-0.181734"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.303689"
                              y3="-1.09161"
                              z3="-0.551895"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.742791"
                              y3="1.444652"
                              z3="1.227876"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.454056"
                              y3="1.593046"
                              z3="-0.509226"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.07034"
                              y3="2.559614"
                              z3="0.821874"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.225472"
                              y3="1.756802"
                              z3="-0.241315"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.829428"
                              y3="2.588458"
                              z3="-0.929437"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.377355"
                              y3="0.150421"
                              z3="-0.859919"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.291031"
                              y3="-1.486347"
                              z3="0.03166"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3635,.6804,-.0011;-5.8766,.945,.2635;-7.7616,.0485,.799;-7.4627,.1091,-.9312;-8.1671,1.972,-.0936;-5.0928,-.3416,.354;-5.3618,-1.0064,1.1825;-3.8372,-.5696,-.1817;-5.3037,-1.0916,-.5519;-5.7428,1.4447,1.2279;-5.4541,1.593,-.5092;-8.0703,2.5596,.8219;-9.2255,1.7568,-.2413;-7.8294,2.5885,-.9294;-3.3774,.1504,-.8599;-3.291,-1.4863,.0317;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.360182"
                              y3="0.680131"
                              z3="0.006915"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.875754"
                              y3="0.947258"
                              z3="0.287858"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.768125"
                              y3="0.055265"
                              z3="0.807426"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.446728"
                              y3="0.09988"
                              z3="-0.919058"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.163038"
                              y3="1.97024"
                              z3="-0.10841"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.09021"
                              y3="-0.338417"
                              z3="0.360519"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.349933"
                              y3="-1.01203"
                              z3="1.185325"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.846207"
                              y3="-0.57004"
                              z3="-0.201358"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.31115"
                              y3="-1.08743"
                              z3="-0.547653"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.751935"
                              y3="1.429143"
                              z3="1.262645"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.450167"
                              y3="1.610996"
                              z3="-0.469665"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.064636"
                              y3="2.574795"
                              z3="0.795809"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.221712"
                              y3="1.75245"
                              z3="-0.250125"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.826382"
                              y3="2.57059"
                              z3="-0.9562"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.393359"
                              y3="0.156617"
                              z3="-0.876619"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.297993"
                              y3="-1.486967"
                              z3="0.003599"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3602,.6801,.0069;-5.8758,.9473,.2879;-7.7681,.0553,.8074;-7.4467,.0999,-.9191;-8.163,1.9702,-.1084;-5.0902,-.3384,.3605;-5.3499,-1.012,1.1853;-3.8462,-.57,-.2014;-5.3111,-1.0874,-.5477;-5.7519,1.4291,1.2626;-5.4502,1.611,-.4697;-8.0646,2.5748,.7958;-9.2217,1.7525,-.2501;-7.8264,2.5706,-.9562;-3.3934,.1566,-.8766;-3.298,-1.487,.0036;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.368146"
                              y3="0.680164"
                              z3="-0.011615"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.878069"
                              y3="0.941104"
                              z3="0.234304"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.755886"
                              y3="0.039248"
                              z3="0.786509"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.482673"
                              y3="0.121171"
                              z3="-0.947076"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.170123"
                              y3="1.974797"
                              z3="-0.075205"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.097592"
                              y3="-0.34575"
                              z3="0.34929"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.375155"
                              y3="-0.998352"
                              z3="1.183583"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.828707"
                              y3="-0.568351"
                              z3="-0.160742"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.284784"
                              y3="-1.101519"
                              z3="-0.555583"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.735143"
                              y3="1.464133"
                              z3="1.18503"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.45812"
                              y3="1.569019"
                              z3="-0.556222"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.07735"
                              y3="2.538731"
                              z3="0.855443"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.227679"
                              y3="1.764285"
                              z3="-0.233972"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.827784"
                              y3="2.612062"
                              z3="-0.893351"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.368465"
                              y3="0.142577"
                              z3="-0.847349"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.281831"
                              y3="-1.48084"
                              z3="0.067966"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3681,.6802,-.0116;-5.8781,.9411,.2343;-7.7559,.0392,.7865;-7.4827,.1212,-.9471;-8.1701,1.9748,-.0752;-5.0976,-.3458,.3493;-5.3752,-.9984,1.1836;-3.8287,-.5684,-.1607;-5.2848,-1.1015,-.5556;-5.7351,1.4641,1.185;-5.4581,1.569,-.5562;-8.0773,2.5387,.8554;-9.2277,1.7643,-.234;-7.8278,2.6121,-.8934;-3.3685,.1426,-.8473;-3.2818,-1.4808,.068;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.361714"
                              y3="0.681103"
                              z3="-0.001059"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.875646"
                              y3="0.948552"
                              z3="0.265965"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.759079"
                              y3="0.048208"
                              z3="0.798588"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.458434"
                              y3="0.109085"
                              z3="-0.931026"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.168546"
                              y3="1.970567"
                              z3="-0.094644"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.090689"
                              y3="-0.33669"
                              z3="0.356899"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.368279"
                              y3="-1.006329"
                              z3="1.178763"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.839085"
                              y3="-0.572384"
                              z3="-0.181919"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.296447"
                              y3="-1.085995"
                              z3="-0.554642"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.743222"
                              y3="1.445352"
                              z3="1.232129"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.452055"
                              y3="1.598377"
                              z3="-0.504633"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.066622"
                              y3="2.562965"
                              z3="0.817199"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.227515"
                              y3="1.752734"
                              z3="-0.233926"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.837641"
                              y3="2.583498"
                              z3="-0.935714"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.375062"
                              y3="0.145853"
                              z3="-0.859498"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.297473"
                              y3="-1.492417"
                              z3="0.028527"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3617,.6811,-.0011;-5.8756,.9486,.266;-7.7591,.0482,.7986;-7.4584,.1091,-.931;-8.1685,1.9706,-.0946;-5.0907,-.3367,.3569;-5.3683,-1.0063,1.1788;-3.8391,-.5724,-.1819;-5.2964,-1.086,-.5546;-5.7432,1.4454,1.2321;-5.4521,1.5984,-.5046;-8.0666,2.563,.8172;-9.2275,1.7527,-.2339;-7.8376,2.5835,-.9357;-3.3751,.1459,-.8595;-3.2975,-1.4924,.0285;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.3922"
                              y3="0.65728"
                              z3="0.001525"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.909121"
                              y3="0.89977"
                              z3="0.290656"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.829647"
                              y3="0.04531"
                              z3="0.796844"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.506219"
                              y3="0.089422"
                              z3="-0.927073"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.133734"
                              y3="1.987731"
                              z3="-0.108615"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.087279"
                              y3="-0.350761"
                              z3="0.394795"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.313198"
                              y3="-1.011355"
                              z3="1.226827"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.850406"
                              y3="-0.517144"
                              z3="-0.186728"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.156904"
                              y3="-1.114492"
                              z3="-0.543469"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.812755"
                              y3="1.399095"
                              z3="1.257365"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.47921"
                              y3="1.557924"
                              z3="-0.468421"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.011007"
                              y3="2.580845"
                              z3="0.800754"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.198454"
                              y3="1.821452"
                              z3="-0.258602"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.762847"
                              y3="2.576827"
                              z3="-0.949566"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.477886"
                              y3="0.169454"
                              z3="-0.936157"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.296645"
                              y3="-1.438876"
                              z3="-0.009125"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C5H11/c1-3-5-4-2/h1,3-5H2,2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:1.3/rA:16nCCHHCCHC3HHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3922,.6573,.0015;-5.9091,.8998,.2907;-7.8296,.0453,.7968;-7.5062,.0894,-.9271;-8.1337,1.9877,-.1086;-5.0873,-.3508,.3948;-5.3132,-1.0114,1.2268;-3.8504,-.5171,-.1867;-5.1569,-1.1145,-.5435;-5.8128,1.3991,1.2574;-5.4792,1.5579,-.4684;-8.011,2.5808,.8008;-9.1985,1.8215,-.2586;-7.7628,2.5768,-.9496;-3.4779,.1695,-.9362;-3.2966,-1.4389,-.0091;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.390797"
                              y3="0.654491"
                              z3="0.021337"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.912649"
                              y3="0.896176"
                              z3="0.342938"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.851345"
                              y3="0.067012"
                              z3="0.82152"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.485006"
                              y3="0.062858"
                              z3="-0.894678"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.120289"
                              y3="1.986209"
                              z3="-0.142759"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.085717"
                              y3="-0.353902"
                              z3="0.409448"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.299747"
                              y3="-1.036741"
                              z3="1.226293"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.868207"
                              y3="-0.513754"
                              z3="-0.214288"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.148996"
                              y3="-1.088071"
                              z3="-0.566471"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.835607"
                              y3="1.352424"
                              z3="1.33264"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.474954"
                              y3="1.589919"
                              z3="-0.378974"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.974686"
                              y3="2.623311"
                              z3="0.732875"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.189478"
                              y3="1.824207"
                              z3="-0.263835"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.759267"
                              y3="2.527629"
                              z3="-1.019148"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.525895"
                              y3="0.187997"
                              z3="-0.964504"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.294869"
                              y3="-1.427287"
                              z3="-0.061383"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3908,.6545,.0213;-5.9126,.8962,.3429;-7.8513,.067,.8215;-7.485,.0629,-.8947;-8.1203,1.9862,-.1428;-5.0857,-.3539,.4094;-5.2997,-1.0367,1.2263;-3.8682,-.5138,-.2143;-5.149,-1.0881,-.5665;-5.8356,1.3524,1.3326;-5.475,1.5899,-.379;-7.9747,2.6233,.7329;-9.1895,1.8242,-.2638;-7.7593,2.5276,-1.0191;-3.5259,.188,-.9645;-3.2949,-1.4273,-.0614;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.385408"
                              y3="0.65327"
                              z3="0.042174"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.913074"
                              y3="0.897145"
                              z3="0.398399"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.868431"
                              y3="0.090326"
                              z3="0.846058"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.455837"
                              y3="0.036317"
                              z3="-0.859623"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.107815"
                              y3="1.980554"
                              z3="-0.178709"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.081251"
                              y3="-0.349551"
                              z3="0.425538"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.272842"
                              y3="-1.050942"
                              z3="1.234256"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.889634"
                              y3="-0.511523"
                              z3="-0.248678"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.159966"
                              y3="-1.06268"
                              z3="-0.581552"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.8549"
                              y3="1.30744"
                              z3="1.409967"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.469401"
                              y3="1.626726"
                              z3="-0.283271"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.956399"
                              y3="2.654692"
                              z3="0.667609"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.178808"
                              y3="1.820123"
                              z3="-0.289632"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.74571"
                              y3="2.480847"
                              z3="-1.078782"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.566326"
                              y3="0.206316"
                              z3="-0.994359"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.311706"
                              y3="-1.426579"
                              z3="-0.128384"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3854,.6533,.0422;-5.9131,.8971,.3984;-7.8684,.0903,.8461;-7.4558,.0363,-.8596;-8.1078,1.9806,-.1787;-5.0813,-.3496,.4255;-5.2728,-1.0509,1.2343;-3.8896,-.5115,-.2487;-5.16,-1.0627,-.5816;-5.8549,1.3074,1.41;-5.4694,1.6267,-.2833;-7.9564,2.6547,.6676;-9.1788,1.8201,-.2896;-7.7457,2.4808,-1.0788;-3.5663,.2063,-.9944;-3.3117,-1.4266,-.1284;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.38147"
                              y3="0.66174"
                              z3="0.025531"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.902561"
                              y3="0.91069"
                              z3="0.350624"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.836745"
                              y3="0.074017"
                              z3="0.827873"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.463285"
                              y3="0.065064"
                              z3="-0.888949"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.130206"
                              y3="1.98081"
                              z3="-0.146169"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.086838"
                              y3="-0.347088"
                              z3="0.414462"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.307092"
                              y3="-1.031462"
                              z3="1.232971"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.875086"
                              y3="-0.534511"
                              z3="-0.219799"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.150824"
                              y3="-1.067529"
                              z3="-0.586113"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.819316"
                              y3="1.361853"
                              z3="1.344079"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.462299"
                              y3="1.608535"
                              z3="-0.366032"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.010875"
                              y3="2.616425"
                              z3="0.734123"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.195358"
                              y3="1.8019"
                              z3="-0.287024"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.763177"
                              y3="2.532268"
                              z3="-1.01409"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.526635"
                              y3="0.169739"
                              z3="-0.970265"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.305745"
                              y3="-1.449973"
                              z3="-0.070213"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3815,.6617,.0255;-5.9026,.9107,.3506;-7.8367,.074,.8279;-7.4633,.0651,-.8889;-8.1302,1.9808,-.1462;-5.0868,-.3471,.4145;-5.3071,-1.0315,1.233;-3.8751,-.5345,-.2198;-5.1508,-1.0675,-.5861;-5.8193,1.3619,1.3441;-5.4623,1.6085,-.366;-8.0109,2.6164,.7341;-9.1954,1.8019,-.287;-7.7632,2.5323,-1.0141;-3.5266,.1697,-.9703;-3.3057,-1.45,-.0702;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.376211"
                              y3="0.670086"
                              z3="0.005577"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.892259"
                              y3="0.926448"
                              z3="0.30035"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.802663"
                              y3="0.054449"
                              z3="0.803058"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.469775"
                              y3="0.098396"
                              z3="-0.923858"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.151357"
                              y3="1.978679"
                              z3="-0.111368"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.092306"
                              y3="-0.337175"
                              z3="0.405368"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.33076"
                              y3="-0.998078"
                              z3="1.240733"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.86412"
                              y3="-0.558173"
                              z3="-0.192249"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.145617"
                              y3="-1.077051"
                              z3="-0.590221"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.787564"
                              y3="1.415854"
                              z3="1.274671"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.456841"
                              y3="1.592809"
                              z3="-0.448945"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.066662"
                              y3="2.567464"
                              z3="0.804584"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.208948"
                              y3="1.783448"
                              z3="-0.287456"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.778602"
                              y3="2.58491"
                              z3="-0.939714"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.483797"
                              y3="0.127331"
                              z3="-0.947834"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.310028"
                              y3="-1.476916"
                              z3="-0.011687"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3762,.6701,.0056;-5.8923,.9264,.3004;-7.8027,.0544,.8031;-7.4698,.0984,-.9239;-8.1514,1.9787,-.1114;-5.0923,-.3372,.4054;-5.3308,-.9981,1.2407;-3.8641,-.5582,-.1922;-5.1456,-1.0771,-.5902;-5.7876,1.4159,1.2747;-5.4568,1.5928,-.4489;-8.0667,2.5675,.8046;-9.2089,1.7834,-.2875;-7.7786,2.5849,-.9397;-3.4838,.1273,-.9478;-3.31,-1.4769,-.0117;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.375411"
                              y3="0.666354"
                              z3="0.027478"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.896036"
                              y3="0.922232"
                              z3="0.35398"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.826479"
                              y3="0.076024"
                              z3="0.830003"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.449486"
                              y3="0.069195"
                              z3="-0.887739"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.137857"
                              y3="1.976308"
                              z3="-0.146423"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.087801"
                              y3="-0.337111"
                              z3="0.417634"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.31368"
                              y3="-1.024473"
                              z3="1.235032"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.879903"
                              y3="-0.549468"
                              z3="-0.220621"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.141274"
                              y3="-1.052776"
                              z3="-0.605661"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.808997"
                              y3="1.370811"
                              z3="1.349398"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.456411"
                              y3="1.622759"
                              z3="-0.360791"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.026481"
                              y3="2.61427"
                              z3="0.733087"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.201423"
                              y3="1.785442"
                              z3="-0.288507"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.775833"
                              y3="2.530518"
                              z3="-1.014878"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.518482"
                              y3="0.153708"
                              z3="-0.969033"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.321954"
                              y3="-1.471313"
                              z3="-0.07195"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3754,.6664,.0275;-5.896,.9222,.354;-7.8265,.076,.83;-7.4495,.0692,-.8877;-8.1379,1.9763,-.1464;-5.0878,-.3371,.4176;-5.3137,-1.0245,1.235;-3.8799,-.5495,-.2206;-5.1413,-1.0528,-.6057;-5.809,1.3708,1.3494;-5.4564,1.6228,-.3608;-8.0265,2.6143,.7331;-9.2014,1.7854,-.2885;-7.7758,2.5305,-1.0149;-3.5185,.1537,-.969;-3.322,-1.4713,-.072;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.376374"
                              y3="0.661871"
                              z3="0.050664"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.901208"
                              y3="0.916513"
                              z3="0.404332"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.850782"
                              y3="0.099663"
                              z3="0.859451"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.43572"
                              y3="0.038252"
                              z3="-0.847945"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.12203"
                              y3="1.972952"
                              z3="-0.180272"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.085125"
                              y3="-0.336314"
                              z3="0.42829"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.302663"
                              y3="-1.052061"
                              z3="1.223094"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.896095"
                              y3="-0.538587"
                              z3="-0.245727"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.129942"
                              y3="-1.024657"
                              z3="-0.629337"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.830388"
                              y3="1.324153"
                              z3="1.418446"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.459406"
                              y3="1.648795"
                              z3="-0.276303"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.977313"
                              y3="2.659221"
                              z3="0.657102"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.191974"
                              y3="1.792745"
                              z3="-0.283064"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.77419"
                              y3="2.468986"
                              z3="-1.088622"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.548581"
                              y3="0.183944"
                              z3="-0.981633"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.33572"
                              y3="-1.462997"
                              z3="-0.127467"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3764,.6619,.0507;-5.9012,.9165,.4043;-7.8508,.0997,.8595;-7.4357,.0383,-.8479;-8.122,1.973,-.1803;-5.0851,-.3363,.4283;-5.3027,-1.0521,1.2231;-3.8961,-.5386,-.2457;-5.1299,-1.0247,-.6293;-5.8304,1.3242,1.4184;-5.4594,1.6488,-.2763;-7.9773,2.6592,.6571;-9.192,1.7927,-.2831;-7.7742,2.469,-1.0886;-3.5486,.1839,-.9816;-3.3357,-1.463,-.1275;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.379512"
                              y3="0.656809"
                              z3="0.075188"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.907391"
                              y3="0.908861"
                              z3="0.452395"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.876643"
                              y3="0.126243"
                              z3="0.891136"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.428685"
                              y3="0.00493"
                              z3="-0.803727"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.104266"
                              y3="1.968718"
                              z3="-0.213627"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.083613"
                              y3="-0.335696"
                              z3="0.437531"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.295198"
                              y3="-1.080544"
                              z3="1.206556"/>
                        <atom elementType="C"
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                              x3="-3.912602"
                              y3="-0.5253"
                              z3="-0.269439"/>
                        <atom elementType="H"
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                              x3="-5.115359"
                              y3="-0.99483"
                              z3="-0.657594"/>
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                              id="a10"
                              x3="-5.85101"
                              y3="1.275712"
                              z3="1.482853"/>
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                              x3="-5.464819"
                              y3="1.670499"
                              z3="-0.194393"/>
                        <atom elementType="H"
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                              x3="-7.921845"
                              y3="2.7001"
                              z3="0.576962"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.18023"
                              y3="1.806842"
                              z3="-0.27588"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.771979"
                              y3="2.402201"
                              z3="-1.15887"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.575579"
                              y3="0.218357"
                              z3="-0.988257"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.348779"
                              y3="-1.450421"
                              z3="-0.179825"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3795,.6568,.0752;-5.9074,.9089,.4524;-7.8766,.1262,.8911;-7.4287,.0049,-.8037;-8.1043,1.9687,-.2136;-5.0836,-.3357,.4375;-5.2952,-1.0805,1.2066;-3.9126,-.5253,-.2694;-5.1154,-.9948,-.6576;-5.851,1.2757,1.4829;-5.4648,1.6705,-.1944;-7.9218,2.7001,.577;-9.1802,1.8068,-.2759;-7.772,2.4022,-1.1589;-3.5756,.2184,-.9883;-3.3488,-1.4504,-.1798;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.380789"
                              y3="0.653162"
                              z3="0.101138"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.910799"
                              y3="0.905198"
                              z3="0.498912"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.897459"
                              y3="0.153866"
                              z3="0.923995"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.419922"
                              y3="-0.027288"
                              z3="-0.756304"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.087735"
                              y3="1.961405"
                              z3="-0.24498"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.081713"
                              y3="-0.329693"
                              z3="0.450989"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.301391"
                              y3="-1.106499"
                              z3="1.185057"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.935756"
                              y3="-0.517487"
                              z3="-0.29347"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.078319"
                              y3="-0.952375"
                              z3="-0.694188"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.865748"
                              y3="1.234023"
                              z3="1.543158"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.468017"
                              y3="1.692303"
                              z3="-0.116038"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.873872"
                              y3="2.732116"
                              z3="0.498951"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.167744"
                              y3="1.817377"
                              z3="-0.273663"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.769712"
                              y3="2.334889"
                              z3="-1.220123"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.606416"
                              y3="0.245175"
                              z3="-0.995063"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.372117"
                              y3="-1.443692"
                              z3="-0.22736"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3808,.6532,.1011;-5.9108,.9052,.4989;-7.8975,.1539,.924;-7.4199,-.0273,-.7563;-8.0877,1.9614,-.245;-5.0817,-.3297,.451;-5.3014,-1.1065,1.1851;-3.9358,-.5175,-.2935;-5.0783,-.9524,-.6942;-5.8657,1.234,1.5432;-5.468,1.6923,-.116;-7.8739,2.7321,.499;-9.1677,1.8174,-.2737;-7.7697,2.3349,-1.2201;-3.6064,.2452,-.9951;-3.3721,-1.4437,-.2274;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.367853"
                              y3="0.653929"
                              z3="0.113002"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.898593"
                              y3="0.920696"
                              z3="0.518986"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.884389"
                              y3="0.158381"
                              z3="0.937708"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.394266"
                              y3="-0.03634"
                              z3="-0.737108"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.085168"
                              y3="1.950749"
                              z3="-0.25338"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.074276"
                              y3="-0.31028"
                              z3="0.478046"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.341493"
                              y3="-1.110716"
                              z3="1.168269"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.966211"
                              y3="-0.53677"
                              z3="-0.310493"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.03341"
                              y3="-0.899353"
                              z3="-0.73433"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.860906"
                              y3="1.243127"
                              z3="1.566952"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.452614"
                              y3="1.711497"
                              z3="-0.088022"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.890526"
                              y3="2.730732"
                              z3="0.48579"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.162886"
                              y3="1.7909"
                              z3="-0.292878"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.761681"
                              y3="2.318804"
                              z3="-1.228724"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.640227"
                              y3="0.226743"
                              z3="-1.012204"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.403012"
                              y3="-1.45962"
                              z3="-0.230602"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3679,.6539,.113;-5.8986,.9207,.519;-7.8844,.1584,.9377;-7.3943,-.0363,-.7371;-8.0852,1.9507,-.2534;-5.0743,-.3103,.478;-5.3415,-1.1107,1.1683;-3.9662,-.5368,-.3105;-5.0334,-.8994,-.7343;-5.8609,1.2431,1.567;-5.4526,1.7115,-.088;-7.8905,2.7307,.4858;-9.1629,1.7909,-.2929;-7.7617,2.3188,-1.2287;-3.6402,.2267,-1.0122;-3.403,-1.4596,-.2306;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.348665"
                              y3="0.65299"
                              z3="0.118329"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.880567"
                              y3="0.941724"
                              z3="0.526042"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.857378"
                              y3="0.149804"
                              z3="0.943088"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.362547"
                              y3="-0.038401"
                              z3="-0.731475"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.084889"
                              y3="1.937314"
                              z3="-0.252693"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.062693"
                              y3="-0.28703"
                              z3="0.502684"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.39018"
                              y3="-1.105302"
                              z3="1.144669"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.987954"
                              y3="-0.557138"
                              z3="-0.323416"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.056334"
                              y3="-0.861122"
                              z3="-0.773442"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.853812"
                              y3="1.270937"
                              z3="1.573572"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.433477"
                              y3="1.729936"
                              z3="-0.082602"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.914067"
                              y3="2.718844"
                              z3="0.490427"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.158622"
                              y3="1.754453"
                              z3="-0.303978"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.759035"
                              y3="2.312837"
                              z3="-1.224248"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.636893"
                              y3="0.211463"
                              z3="-1.007015"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.430396"
                              y3="-1.478829"
                              z3="-0.21893"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-2-3-5-4-6-5/h5H,2-4H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,1,2,8,6,9/CRV:6.2/rA:16nCCHHCCHCH2HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3487,.653,.1183;-5.8806,.9417,.526;-7.8574,.1498,.9431;-7.3625,-.0384,-.7315;-8.0849,1.9373,-.2527;-5.0627,-.287,.5027;-5.3902,-1.1053,1.1447;-3.988,-.5571,-.3234;-5.0563,-.8611,-.7734;-5.8538,1.2709,1.5736;-5.4335,1.7299,-.0826;-7.9141,2.7188,.4904;-9.1586,1.7545,-.304;-7.759,2.3128,-1.2242;-3.6369,.2115,-1.007;-3.4304,-1.4788,-.2189;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.336428"
                              y3="0.650662"
                              z3="0.130611"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.867978"
                              y3="0.959289"
                              z3="0.540032"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.842918"
                              y3="0.14834"
                              z3="0.956964"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.337581"
                              y3="-0.046262"
                              z3="-0.714652"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.08132"
                              y3="1.925241"
                              z3="-0.255999"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.055228"
                              y3="-0.260864"
                              z3="0.526114"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.414676"
                              y3="-1.090341"
                              z3="1.140505"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.022322"
                              y3="-0.570608"
                              z3="-0.351266"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.044656"
                              y3="-0.854068"
                              z3="-0.821142"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.85569"
                              y3="1.293493"
                              z3="1.587883"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.425979"
                              y3="1.749467"
                              z3="-0.069038"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.937083"
                              y3="2.709124"
                              z3="0.48992"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.1509"
                              y3="1.725099"
                              z3="-0.329174"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.741533"
                              y3="2.303798"
                              z3="-1.221534"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.622732"
                              y3="0.209764"
                              z3="-0.992495"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.480486"
                              y3="-1.499654"
                              z3="-0.235719"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3364,.6507,.1306;-5.868,.9593,.54;-7.8429,.1483,.957;-7.3376,-.0463,-.7147;-8.0813,1.9252,-.256;-5.0552,-.2609,.5261;-5.4147,-1.0903,1.1405;-4.0223,-.5706,-.3513;-5.0447,-.8541,-.8211;-5.8557,1.2935,1.5879;-5.426,1.7495,-.069;-7.9371,2.7091,.4899;-9.1509,1.7251,-.3292;-7.7415,2.3038,-1.2215;-3.6227,.2098,-.9925;-3.4805,-1.4997,-.2357;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.33584"
                              y3="0.645286"
                              z3="0.143396"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.863064"
                              y3="0.969137"
                              z3="0.542994"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.836855"
                              y3="0.151571"
                              z3="0.977862"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.338405"
                              y3="-0.058407"
                              z3="-0.695304"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.077232"
                              y3="1.9191"
                              z3="-0.253051"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.057602"
                              y3="-0.245724"
                              z3="0.539402"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.443032"
                              y3="-1.079332"
                              z3="1.134835"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.044301"
                              y3="-0.582488"
                              z3="-0.369746"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.022847"
                              y3="-0.856273"
                              z3="-0.912046"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.8640"
                              y3="1.311954"
                              z3="1.589054"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.429805"
                              y3="1.758579"
                              z3="-0.072563"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.940501"
                              y3="2.704771"
                              z3="0.492229"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.1455"
                              y3="1.715773"
                              z3="-0.335058"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.729408"
                              y3="2.294538"
                              z3="-1.216803"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.596415"
                              y3="0.20543"
                              z3="-0.966844"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.492704"
                              y3="-1.501436"
                              z3="-0.217346"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3358,.6453,.1434;-5.8631,.9691,.543;-7.8369,.1516,.9779;-7.3384,-.0584,-.6953;-8.0772,1.9191,-.2531;-5.0576,-.2457,.5394;-5.443,-1.0793,1.1348;-4.0443,-.5825,-.3697;-5.0228,-.8563,-.912;-5.864,1.312,1.5891;-5.4298,1.7586,-.0726;-7.9405,2.7048,.4922;-9.1455,1.7158,-.3351;-7.7294,2.2945,-1.2168;-3.5964,.2054,-.9668;-3.4927,-1.5014,-.2173;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.344422"
                              y3="0.645464"
                              z3="0.135817"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.865605"
                              y3="0.97482"
                              z3="0.520285"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.831405"
                              y3="0.139606"
                              z3="0.971285"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.354792"
                              y3="-0.045332"
                              z3="-0.711949"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.085421"
                              y3="1.92811"
                              z3="-0.231209"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.07308"
                              y3="-0.238321"
                              z3="0.541503"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.446297"
                              y3="-1.056371"
                              z3="1.165318"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.053871"
                              y3="-0.59704"
                              z3="-0.372766"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.958276"
                              y3="-0.931479"
                              z3="-0.984812"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.875178"
                              y3="1.340978"
                              z3="1.558614"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.434723"
                              y3="1.748654"
                              z3="-0.115729"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.962208"
                              y3="2.690921"
                              z3="0.539681"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.151015"
                              y3="1.721241"
                              z3="-0.333647"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.726867"
                              y3="2.333897"
                              z3="-1.178487"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.578238"
                              y3="0.190753"
                              z3="-0.949055"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.476111"
                              y3="-1.493421"
                              z3="-0.173837"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3444,.6455,.1358;-5.8656,.9748,.5203;-7.8314,.1396,.9713;-7.3548,-.0453,-.7119;-8.0854,1.9281,-.2312;-5.0731,-.2383,.5415;-5.4463,-1.0564,1.1653;-4.0539,-.597,-.3728;-4.9583,-.9315,-.9848;-5.8752,1.341,1.5586;-5.4347,1.7487,-.1157;-7.9622,2.6909,.5397;-9.151,1.7212,-.3336;-7.7269,2.3339,-1.1785;-3.5782,.1908,-.9491;-3.4761,-1.4934,-.1738;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.354979"
                              y3="0.647017"
                              z3="0.130611"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.869382"
                              y3="0.975194"
                              z3="0.506957"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.832424"
                              y3="0.13712"
                              z3="0.96898"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.373744"
                              y3="-0.03662"
                              z3="-0.721639"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.089714"
                              y3="1.938738"
                              z3="-0.216141"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.093163"
                              y3="-0.240187"
                              z3="0.537853"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.444769"
                              y3="-1.037642"
                              z3="1.196635"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.069374"
                              y3="-0.606911"
                              z3="-0.380868"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.874622"
                              y3="-1.017919"
                              z3="-1.0656"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.888719"
                              y3="1.349916"
                              z3="1.541882"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.437518"
                              y3="1.737858"
                              z3="-0.140674"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.965307"
                              y3="2.687924"
                              z3="0.56782"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.155437"
                              y3="1.736288"
                              z3="-0.323776"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.728051"
                              y3="2.358839"
                              z3="-1.155696"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.584712"
                              y3="0.190413"
                              z3="-0.93757"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.455596"
                              y3="-1.467547"
                              z3="-0.127765"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.355,.647,.1306;-5.8694,.9752,.507;-7.8324,.1371,.969;-7.3737,-.0366,-.7216;-8.0897,1.9387,-.2161;-5.0932,-.2402,.5379;-5.4448,-1.0376,1.1966;-4.0694,-.6069,-.3809;-4.8746,-1.0179,-1.0656;-5.8887,1.3499,1.5419;-5.4375,1.7379,-.1407;-7.9653,2.6879,.5678;-9.1554,1.7363,-.3238;-7.7281,2.3588,-1.1557;-3.5847,.1904,-.9376;-3.4556,-1.4675,-.1278;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.357567"
                              y3="0.650227"
                              z3="0.123108"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.864603"
                              y3="0.983849"
                              z3="0.493023"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.82224"
                              y3="0.128303"
                              z3="0.960981"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.379245"
                              y3="-0.021172"
                              z3="-0.738041"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.09687"
                              y3="1.945499"
                              z3="-0.197834"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.111893"
                              y3="-0.238687"
                              z3="0.530106"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.453955"
                              y3="-1.009907"
                              z3="1.223349"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.090233"
                              y3="-0.627831"
                              z3="-0.395752"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.792798"
                              y3="-1.095214"
                              z3="-1.132322"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.893187"
                              y3="1.369789"
                              z3="1.523334"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.434343"
                              y3="1.733893"
                              z3="-0.169194"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-7.984819"
                              y3="2.675621"
                              z3="0.605539"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.159885"
                              y3="1.73601"
                              z3="-0.3195"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.73083"
                              y3="2.390663"
                              z3="-1.12393"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.592987"
                              y3="0.180563"
                              z3="-0.926252"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.452055"
                              y3="-1.449126"
                              z3="-0.075604"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3576,.6502,.1231;-5.8646,.9838,.493;-7.8222,.1283,.961;-7.3792,-.0212,-.738;-8.0969,1.9455,-.1978;-5.1119,-.2387,.5301;-5.454,-1.0099,1.2233;-4.0902,-.6278,-.3958;-4.7928,-1.0952,-1.1323;-5.8932,1.3698,1.5233;-5.4343,1.7339,-.1692;-7.9848,2.6756,.6055;-9.1599,1.736,-.3195;-7.7308,2.3907,-1.1239;-3.593,.1806,-.9263;-3.4521,-1.4491,-.0756;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.350979"
                              y3="0.654318"
                              z3="0.106425"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.852949"
                              y3="0.999815"
                              z3="0.478407"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.800865"
                              y3="0.10701"
                              z3="0.935929"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.368634"
                              y3="0.006134"
                              z3="-0.772214"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.104998"
                              y3="1.94988"
                              z3="-0.174977"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.129611"
                              y3="-0.238342"
                              z3="0.516989"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.456307"
                              y3="-0.971427"
                              z3="1.256758"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.109779"
                              y3="-0.65258"
                              z3="-0.409248"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.754568"
                              y3="-1.186244"
                              z3="-1.171126"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.894801"
                              y3="1.401463"
                              z3="1.500479"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.424552"
                              y3="1.732602"
                              z3="-0.203116"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.02243"
                              y3="2.646543"
                              z3="0.660721"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.16114"
                              y3="1.724679"
                              z3="-0.327269"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.72961"
                              y3="2.439353"
                              z3="-1.074457"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.607682"
                              y3="0.165794"
                              z3="-0.92279"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.448605"
                              y3="-1.426517"
                              z3="-0.019502"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.351,.6543,.1064;-5.8529,.9998,.4784;-7.8009,.107,.9359;-7.3686,.0061,-.7722;-8.105,1.9499,-.175;-5.1296,-.2383,.517;-5.4563,-.9714,1.2568;-4.1098,-.6526,-.4092;-4.7546,-1.1862,-1.1711;-5.8948,1.4015,1.5005;-5.4246,1.7326,-.2031;-8.0224,2.6465,.6607;-9.1611,1.7247,-.3273;-7.7296,2.4394,-1.0745;-3.6077,.1658,-.9228;-3.4486,-1.4265,-.0195;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.334397"
                              y3="0.653453"
                              z3="0.084379"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.839796"
                              y3="1.021403"
                              z3="0.47494"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.776005"
                              y3="0.072161"
                              z3="0.894808"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.336489"
                              y3="0.03665"
                              z3="-0.816317"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.106895"
                              y3="1.946377"
                              z3="-0.156019"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.132706"
                              y3="-0.221057"
                              z3="0.535102"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.440799"
                              y3="-0.919297"
                              z3="1.314626"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.148356"
                              y3="-0.682485"
                              z3="-0.421564"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.737762"
                              y3="-1.232234"
                              z3="-1.169556"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.909202"
                              y3="1.444821"
                              z3="1.485165"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.409618"
                              y3="1.736925"
                              z3="-0.222878"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.076065"
                              y3="2.595427"
                              z3="0.720273"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.149373"
                              y3="1.703625"
                              z3="-0.365544"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.707934"
                              y3="2.493686"
                              z3="-1.010855"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.651939"
                              y3="0.119598"
                              z3="-0.965302"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.460175"
                              y3="-1.416573"
                              z3="-0.000247"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3344,.6535,.0844;-5.8398,1.0214,.4749;-7.776,.0722,.8948;-7.3365,.0367,-.8163;-8.1069,1.9464,-.156;-5.1327,-.2211,.5351;-5.4408,-.9193,1.3146;-4.1484,-.6825,-.4216;-4.7378,-1.2322,-1.1696;-5.9092,1.4448,1.4852;-5.4096,1.7369,-.2229;-8.0761,2.5954,.7203;-9.1494,1.7036,-.3655;-7.7079,2.4937,-1.0109;-3.6519,.1196,-.9653;-3.4602,-1.4166,-.0002;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.311068"
                              y3="0.657149"
                              z3="0.049024"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.82687"
                              y3="1.040263"
                              z3="0.463904"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.744584"
                              y3="0.029788"
                              z3="0.829198"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.291679"
                              y3="0.08237"
                              z3="-0.878976"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.112835"
                              y3="1.940999"
                              z3="-0.137406"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.118156"
                              y3="-0.201472"
                              z3="0.549307"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.401179"
                              y3="-0.867696"
                              z3="1.365119"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.164808"
                              y3="-0.698212"
                              z3="-0.414399"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.810855"
                              y3="-1.292413"
                              z3="-1.105985"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.916384"
                              y3="1.478167"
                              z3="1.465526"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.389625"
                              y3="1.745702"
                              z3="-0.239689"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.137918"
                              y3="2.528977"
                              z3="0.781015"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.137703"
                              y3="1.683121"
                              z3="-0.407215"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.696945"
                              y3="2.556395"
                              z3="-0.936058"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.696385"
                              y3="0.086775"
                              z3="-1.007024"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.460515"
                              y3="-1.417432"
                              z3="0.004668"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.3111,.6571,.049;-5.8269,1.0403,.4639;-7.7446,.0298,.8292;-7.2917,.0824,-.879;-8.1128,1.941,-.1374;-5.1182,-.2015,.5493;-5.4012,-.8677,1.3651;-4.1648,-.6982,-.4144;-4.8109,-1.2924,-1.106;-5.9164,1.4782,1.4655;-5.3896,1.7457,-.2397;-8.1379,2.529,.781;-9.1377,1.6831,-.4072;-7.6969,2.5564,-.9361;-3.6964,.0868,-1.007;-3.4605,-1.4174,.0047;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.274271"
                              y3="0.660023"
                              z3="0.019217"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.801216"
                              y3="1.075845"
                              z3="0.474852"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.701824"
                              y3="-0.012558"
                              z3="0.764171"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.215561"
                              y3="0.128494"
                              z3="-0.932183"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.114023"
                              y3="1.925727"
                              z3="-0.122014"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.118524"
                              y3="-0.174727"
                              z3="0.564698"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.376564"
                              y3="-0.813002"
                              z3="1.411995"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.210618"
                              y3="-0.714903"
                              z3="-0.422105"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.871631"
                              y3="-1.350372"
                              z3="-1.06226"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.921371"
                              y3="1.532556"
                              z3="1.460767"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.367147"
                              y3="1.761846"
                              z3="-0.249263"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.198059"
                              y3="2.451953"
                              z3="0.82946"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.116672"
                              y3="1.648268"
                              z3="-0.450412"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.689781"
                              y3="2.604154"
                              z3="-0.862865"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.747205"
                              y3="0.046898"
                              z3="-1.048581"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.493042"
                              y3="-1.417723"
                              z3="0.005533"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2743,.66,.0192;-5.8012,1.0758,.4749;-7.7018,-.0126,.7642;-7.2156,.1285,-.9322;-8.114,1.9257,-.122;-5.1185,-.1747,.5647;-5.3766,-.813,1.412;-4.2106,-.7149,-.4221;-4.8716,-1.3504,-1.0623;-5.9214,1.5326,1.4608;-5.3671,1.7618,-.2493;-8.1981,2.452,.8295;-9.1167,1.6483,-.4504;-7.6898,2.6042,-.8629;-3.7472,.0469,-1.0486;-3.493,-1.4177,.0055;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.232792"
                              y3="0.662054"
                              z3="-0.012619"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.771519"
                              y3="1.120435"
                              z3="0.474544"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.645414"
                              y3="-0.057126"
                              z3="0.696426"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.142733"
                              y3="0.180234"
                              z3="-0.987061"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.115709"
                              y3="1.904327"
                              z3="-0.09769"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.126429"
                              y3="-0.146027"
                              z3="0.572303"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.388548"
                              y3="-0.768511"
                              z3="1.430541"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.24895"
                              y3="-0.728861"
                              z3="-0.418819"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.928203"
                              y3="-1.382061"
                              z3="-1.010428"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.912414"
                              y3="1.605166"
                              z3="1.440306"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.345861"
                              y3="1.779354"
                              z3="-0.278942"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.253476"
                              y3="2.357963"
                              z3="0.884056"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.094276"
                              y3="1.610714"
                              z3="-0.480909"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.69333"
                              y3="2.647595"
                              z3="-0.774362"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.781444"
                              y3="-0.008458"
                              z3="-1.088535"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.536411"
                              y3="-1.424318"
                              z3="0.032199"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2328,.6621,-.0126;-5.7715,1.1204,.4745;-7.6454,-.0571,.6964;-7.1427,.1802,-.9871;-8.1157,1.9043,-.0977;-5.1264,-.146,.5723;-5.3885,-.7685,1.4305;-4.2489,-.7289,-.4188;-4.9282,-1.3821,-1.0104;-5.9124,1.6052,1.4403;-5.3459,1.7794,-.2789;-8.2535,2.358,.8841;-9.0943,1.6107,-.4809;-7.6933,2.6476,-.7744;-3.7814,-.0085,-1.0885;-3.5364,-1.4243,.0322;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.239776"
                              y3="0.655128"
                              z3="0.004531"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.776408"
                              y3="1.114204"
                              z3="0.490294"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.664885"
                              y3="-0.043663"
                              z3="0.726134"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.151974"
                              y3="0.15071"
                              z3="-0.958311"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.106531"
                              y3="1.907032"
                              z3="-0.112556"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.124315"
                              y3="-0.146609"
                              z3="0.576078"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.382492"
                              y3="-0.779579"
                              z3="1.42687"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.257014"
                              y3="-0.725328"
                              z3="-0.431412"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.907035"
                              y3="-1.377666"
                              z3="-1.036893"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.922896"
                              y3="1.583439"
                              z3="1.464127"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.354326"
                              y3="1.790327"
                              z3="-0.249261"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.237032"
                              y3="2.388292"
                              z3="0.856945"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.089143"
                              y3="1.615922"
                              z3="-0.486812"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.6751"
                              y3="2.626306"
                              z3="-0.809052"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.796497"
                              y3="0.005704"
                              z3="-1.093117"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.532086"
                              y3="-1.411739"
                              z3="0.013443"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2398,.6551,.0045;-5.7764,1.1142,.4903;-7.6649,-.0437,.7261;-7.152,.1507,-.9583;-8.1065,1.907,-.1126;-5.1243,-.1466,.5761;-5.3825,-.7796,1.4269;-4.257,-.7253,-.4314;-4.907,-1.3777,-1.0369;-5.9229,1.5834,1.4641;-5.3543,1.7903,-.2493;-8.237,2.3883,.8569;-9.0891,1.6159,-.4868;-7.6751,2.6263,-.8091;-3.7965,.0057,-1.0931;-3.5321,-1.4117,.0134;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.235711"
                              y3="0.653819"
                              z3="0.001306"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.773014"
                              y3="1.116594"
                              z3="0.487821"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.659608"
                              y3="-0.047948"
                              z3="0.720829"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.148354"
                              y3="0.15218"
                              z3="-0.962955"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.104686"
                              y3="1.905002"
                              z3="-0.111296"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.126695"
                              y3="-0.147603"
                              z3="0.576273"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.389556"
                              y3="-0.780433"
                              z3="1.425232"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.257084"
                              y3="-0.723017"
                              z3="-0.428591"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.919325"
                              y3="-1.383188"
                              z3="-1.02511"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.920338"
                              y3="1.586914"
                              z3="1.46106"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.34791"
                              y3="1.795563"
                              z3="-0.247523"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.237921"
                              y3="2.381634"
                              z3="0.860092"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.085705"
                              y3="1.613002"
                              z3="-0.488977"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.67339"
                              y3="2.628124"
                              z3="-0.803801"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.809574"
                              y3="0.008669"
                              z3="-1.097789"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.528639"
                              y3="-1.406831"
                              z3="0.01444"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2357,.6538,.0013;-5.773,1.1166,.4878;-7.6596,-.0479,.7208;-7.1484,.1522,-.963;-8.1047,1.905,-.1113;-5.1267,-.1476,.5763;-5.3896,-.7804,1.4252;-4.2571,-.723,-.4286;-4.9193,-1.3832,-1.0251;-5.9203,1.5869,1.4611;-5.3479,1.7956,-.2475;-8.2379,2.3816,.8601;-9.0857,1.613,-.489;-7.6734,2.6281,-.8038;-3.8096,.0087,-1.0978;-3.5286,-1.4068,.0144;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.236127"
                              y3="0.653439"
                              z3="0.003532"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.774205"
                              y3="1.115449"
                              z3="0.491195"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.660608"
                              y3="-0.045576"
                              z3="0.725429"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.150446"
                              y3="0.149055"
                              z3="-0.959585"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.102476"
                              y3="1.905802"
                              z3="-0.11422"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.127841"
                              y3="-0.150021"
                              z3="0.576767"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.392629"
                              y3="-0.785701"
                              z3="1.422529"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.257273"
                              y3="-0.721621"
                              z3="-0.430599"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.916243"
                              y3="-1.387629"
                              z3="-1.021954"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.922364"
                              y3="1.581886"
                              z3="1.46663"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.345635"
                              y3="1.798101"
                              z3="-0.238707"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.234836"
                              y3="2.386949"
                              z3="0.855082"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.083824"
                              y3="1.613728"
                              z3="-0.490994"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.669834"
                              y3="2.625003"
                              z3="-0.809963"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.82166"
                              y3="0.011104"
                              z3="-1.106402"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.521509"
                              y3="-1.397489"
                              z3="0.012269"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2361,.6534,.0035;-5.7742,1.1154,.4912;-7.6606,-.0456,.7254;-7.1504,.1491,-.9596;-8.1025,1.9058,-.1142;-5.1278,-.15,.5768;-5.3926,-.7857,1.4225;-4.2573,-.7216,-.4306;-4.9162,-1.3876,-1.022;-5.9224,1.5819,1.4666;-5.3456,1.7981,-.2387;-8.2348,2.3869,.8551;-9.0838,1.6137,-.491;-7.6698,2.625,-.81;-3.8217,.0111,-1.1064;-3.5215,-1.3975,.0123;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.231644"
                              y3="0.655104"
                              z3="-0.000282"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.770483"
                              y3="1.120931"
                              z3="0.486917"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.650585"
                              y3="-0.050425"
                              z3="0.718596"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.147316"
                              y3="0.15814"
                              z3="-0.96753"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.103413"
                              y3="1.904343"
                              z3="-0.108313"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.131623"
                              y3="-0.147651"
                              z3="0.574119"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.410126"
                              y3="-0.784687"
                              z3="1.414597"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.260143"
                              y3="-0.724465"
                              z3="-0.429857"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.910453"
                              y3="-1.404971"
                              z3="-1.011727"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.917629"
                              y3="1.59277"
                              z3="1.460198"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.339725"
                              y3="1.799401"
                              z3="-0.245653"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.241161"
                              y3="2.375259"
                              z3="0.865211"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.081884"
                              y3="1.610389"
                              z3="-0.491312"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.672191"
                              y3="2.632237"
                              z3="-0.795893"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.828424"
                              y3="0.006316"
                              z3="-1.110137"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.520711"
                              y3="-1.390211"
                              z3="0.022077"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2316,.6551,-.0003;-5.7705,1.1209,.4869;-7.6506,-.0504,.7186;-7.1473,.1581,-.9675;-8.1034,1.9043,-.1083;-5.1316,-.1477,.5741;-5.4101,-.7847,1.4146;-4.2601,-.7245,-.4299;-4.9105,-1.405,-1.0117;-5.9176,1.5928,1.4602;-5.3397,1.7994,-.2457;-8.2412,2.3753,.8652;-9.0819,1.6104,-.4913;-7.6722,2.6322,-.7959;-3.8284,.0063,-1.1101;-3.5207,-1.3902,.0221;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.23401"
                              y3="0.653848"
                              z3="0.003845"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.775567"
                              y3="1.113994"
                              z3="0.498988"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.660749"
                              y3="-0.045472"
                              z3="0.724107"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.144187"
                              y3="0.149153"
                              z3="-0.958969"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.100473"
                              y3="1.905211"
                              z3="-0.119245"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.124775"
                              y3="-0.150174"
                              z3="0.581329"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.382676"
                              y3="-0.785925"
                              z3="1.429377"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.262391"
                              y3="-0.719278"
                              z3="-0.434426"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.924766"
                              y3="-1.389233"
                              z3="-1.014586"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.926475"
                              y3="1.576934"
                              z3="1.475747"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.343109"
                              y3="1.799141"
                              z3="-0.226441"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.233086"
                              y3="2.39043"
                              z3="0.848014"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.081804"
                              y3="1.611719"
                              z3="-0.495055"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.667661"
                              y3="2.621679"
                              z3="-0.817755"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.834844"
                              y3="0.014463"
                              z3="-1.114365"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.520936"
                              y3="-1.394009"
                              z3="0.000444"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.234,.6538,.0038;-5.7756,1.114,.499;-7.6607,-.0455,.7241;-7.1442,.1492,-.959;-8.1005,1.9052,-.1192;-5.1248,-.1502,.5813;-5.3827,-.7859,1.4294;-4.2624,-.7193,-.4344;-4.9248,-1.3892,-1.0146;-5.9265,1.5769,1.4757;-5.3431,1.7991,-.2264;-8.2331,2.3904,.848;-9.0818,1.6117,-.4951;-7.6677,2.6217,-.8178;-3.8348,.0145,-1.1144;-3.5209,-1.394,.0004;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.233913"
                              y3="0.653841"
                              z3="0.002884"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.775658"
                              y3="1.113468"
                              z3="0.498585"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.661392"
                              y3="-0.046138"
                              z3="0.722098"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.1434"
                              y3="0.150006"
                              z3="-0.960225"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.10052"
                              y3="1.905288"
                              z3="-0.118854"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.124887"
                              y3="-0.150334"
                              z3="0.581318"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.383307"
                              y3="-0.785073"
                              z3="1.430201"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.262733"
                              y3="-0.718948"
                              z3="-0.434134"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.924371"
                              y3="-1.39009"
                              z3="-1.015007"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.926194"
                              y3="1.576005"
                              z3="1.475519"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.343699"
                              y3="1.799288"
                              z3="-0.226508"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.230805"
                              y3="2.391103"
                              z3="0.848418"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.082885"
                              y3="1.611925"
                              z3="-0.492077"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.669041"
                              y3="2.621266"
                              z3="-0.818696"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.833771"
                              y3="0.013816"
                              z3="-1.114187"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.520933"
                              y3="-1.392943"
                              z3="0.001676"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2339,.6538,.0029;-5.7757,1.1135,.4986;-7.6614,-.0461,.7221;-7.1434,.15,-.9602;-8.1005,1.9053,-.1189;-5.1249,-.1503,.5813;-5.3833,-.7851,1.4302;-4.2627,-.7189,-.4341;-4.9244,-1.3901,-1.015;-5.9262,1.576,1.4755;-5.3437,1.7993,-.2265;-8.2308,2.3911,.8484;-9.0829,1.6119,-.4921;-7.669,2.6213,-.8187;-3.8338,.0138,-1.1142;-3.5209,-1.3929,.0017;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.234469"
                              y3="0.653657"
                              z3="0.003749"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.776003"
                              y3="1.112575"
                              z3="0.498622"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.663131"
                              y3="-0.044853"
                              z3="0.723698"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.14441"
                              y3="0.148434"
                              z3="-0.95864"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.099952"
                              y3="1.905848"
                              z3="-0.119182"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.125324"
                              y3="-0.151492"
                              z3="0.580862"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.384419"
                              y3="-0.785961"
                              z3="1.429751"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.262996"
                              y3="-0.718279"
                              z3="-0.435034"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.922057"
                              y3="-1.393671"
                              z3="-1.013453"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.925075"
                              y3="1.574696"
                              z3="1.475974"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.344698"
                              y3="1.79882"
                              z3="-0.226438"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.232053"
                              y3="2.391209"
                              z3="0.848055"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.08176"
                              y3="1.613463"
                              z3="-0.494625"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.666289"
                              y3="2.621893"
                              z3="-0.817621"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.836609"
                              y3="0.01534"
                              z3="-1.115734"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.518265"
                              y3="-1.389197"
                              z3="0.001025"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2345,.6537,.0037;-5.776,1.1126,.4986;-7.6631,-.0449,.7237;-7.1444,.1484,-.9586;-8.1,1.9058,-.1192;-5.1253,-.1515,.5809;-5.3844,-.786,1.4298;-4.263,-.7183,-.435;-4.9221,-1.3937,-1.0135;-5.9251,1.5747,1.476;-5.3447,1.7988,-.2264;-8.2321,2.3912,.8481;-9.0818,1.6135,-.4946;-7.6663,2.6219,-.8176;-3.8366,.0153,-1.1157;-3.5183,-1.3892,.001;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.234449"
                              y3="0.653979"
                              z3="0.001723"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.776369"
                              y3="1.111986"
                              z3="0.498386"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.663238"
                              y3="-0.046878"
                              z3="0.7193"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.143296"
                              y3="0.151498"
                              z3="-0.962003"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.100398"
                              y3="1.906106"
                              z3="-0.118576"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.125469"
                              y3="-0.151981"
                              z3="0.581454"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.384062"
                              y3="-0.785733"
                              z3="1.430993"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.262687"
                              y3="-0.718371"
                              z3="-0.434156"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.921592"
                              y3="-1.393367"
                              z3="-1.013041"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.926207"
                              y3="1.574285"
                              z3="1.475518"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.344315"
                              y3="1.797654"
                              z3="-0.226784"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.226438"
                              y3="2.39353"
                              z3="0.848462"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.084555"
                              y3="1.61339"
                              z3="-0.487508"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.670766"
                              y3="2.620604"
                              z3="-0.821054"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.835251"
                              y3="0.015506"
                              z3="-1.113849"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.518416"
                              y3="-1.389726"
                              z3="0.002148"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2344,.654,.0017;-5.7764,1.112,.4984;-7.6632,-.0469,.7193;-7.1433,.1515,-.962;-8.1004,1.9061,-.1186;-5.1255,-.152,.5815;-5.3841,-.7857,1.431;-4.2627,-.7184,-.4342;-4.9216,-1.3934,-1.013;-5.9262,1.5743,1.4755;-5.3443,1.7977,-.2268;-8.2264,2.3935,.8485;-9.0846,1.6134,-.4875;-7.6708,2.6206,-.8211;-3.8353,.0155,-1.1138;-3.5184,-1.3897,.0021;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.235065"
                              y3="0.65385"
                              z3="0.003832"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.77648"
                              y3="1.111505"
                              z3="0.499135"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.664177"
                              y3="-0.044509"
                              z3="0.723649"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.144951"
                              y3="0.148518"
                              z3="-0.958534"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.099795"
                              y3="1.906492"
                              z3="-0.119545"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.12585"
                              y3="-0.152702"
                              z3="0.580889"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.384773"
                              y3="-0.787203"
                              z3="1.429769"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.263073"
                              y3="-0.717781"
                              z3="-0.435509"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.919856"
                              y3="-1.395762"
                              z3="-1.013053"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.925298"
                              y3="1.573101"
                              z3="1.476821"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.344772"
                              y3="1.797601"
                              z3="-0.225824"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.229894"
                              y3="2.393324"
                              z3="0.84724"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.082438"
                              y3="1.614493"
                              z3="-0.493071"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.666699"
                              y3="2.621249"
                              z3="-0.819644"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.838069"
                              y3="0.016596"
                              z3="-1.116217"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.51632"
                              y3="-1.386293"
                              z3="0.001073"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2351,.6539,.0038;-5.7765,1.1115,.4991;-7.6642,-.0445,.7236;-7.145,.1485,-.9585;-8.0998,1.9065,-.1195;-5.1258,-.1527,.5809;-5.3848,-.7872,1.4298;-4.2631,-.7178,-.4355;-4.9199,-1.3958,-1.0131;-5.9253,1.5731,1.4768;-5.3448,1.7976,-.2258;-8.2299,2.3933,.8472;-9.0824,1.6145,-.4931;-7.6667,2.6212,-.8196;-3.8381,.0166,-1.1162;-3.5163,-1.3863,.0011;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.235171"
                              y3="0.653997"
                              z3="0.003457"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.776614"
                              y3="1.111267"
                              z3="0.499331"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.664376"
                              y3="-0.0449"
                              z3="0.722696"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.144629"
                              y3="0.149275"
                              z3="-0.959201"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.099878"
                              y3="1.906651"
                              z3="-0.119572"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.125996"
                              y3="-0.152946"
                              z3="0.581026"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.385025"
                              y3="-0.787697"
                              z3="1.429693"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.262896"
                              y3="-0.717653"
                              z3="-0.435299"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.9194"
                              y3="-1.395775"
                              z3="-1.012955"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.925753"
                              y3="1.572498"
                              z3="1.477146"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.344538"
                              y3="1.797448"
                              z3="-0.22533"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.227749"
                              y3="2.39483"
                              z3="0.846831"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.083428"
                              y3="1.614403"
                              z3="-0.490513"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.668141"
                              y3="2.620345"
                              z3="-0.821594"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.837892"
                              y3="0.016837"
                              z3="-1.115895"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.516025"
                              y3="-1.3861"
                              z3="0.00119"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2352,.654,.0035;-5.7766,1.1113,.4993;-7.6644,-.0449,.7227;-7.1446,.1493,-.9592;-8.0999,1.9067,-.1196;-5.126,-.1529,.581;-5.385,-.7877,1.4297;-4.2629,-.7177,-.4353;-4.9194,-1.3958,-1.013;-5.9258,1.5725,1.4771;-5.3445,1.7974,-.2253;-8.2277,2.3948,.8468;-9.0834,1.6144,-.4905;-7.6681,2.6203,-.8216;-3.8379,.0168,-1.1159;-3.516,-1.3861,.0012;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.238011"
                              y3="0.654092"
                              z3="0.006631"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.778095"
                              y3="1.108365"
                              z3="0.50113"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.668219"
                              y3="-0.040688"
                              z3="0.729191"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.149166"
                              y3="0.145176"
                              z3="-0.954032"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.098833"
                              y3="1.908691"
                              z3="-0.121691"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.126808"
                              y3="-0.155709"
                              z3="0.580172"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.385507"
                              y3="-0.792858"
                              z3="1.427204"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.26216"
                              y3="-0.715783"
                              z3="-0.437431"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.913048"
                              y3="-1.401487"
                              z3="-1.011613"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.926196"
                              y3="1.566747"
                              z3="1.480578"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.345862"
                              y3="1.795602"
                              z3="-0.222425"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.227964"
                              y3="2.399626"
                              z3="0.843139"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.08221"
                              y3="1.618346"
                              z3="-0.494628"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.663345"
                              y3="2.619489"
                              z3="-0.82437"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.843113"
                              y3="0.020035"
                              z3="-1.120289"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.508973"
                              y3="-1.377164"
                              z3="-0.000554"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.238,.6541,.0066;-5.7781,1.1084,.5011;-7.6682,-.0407,.7292;-7.1492,.1452,-.954;-8.0988,1.9087,-.1217;-5.1268,-.1557,.5802;-5.3855,-.7929,1.4272;-4.2622,-.7158,-.4374;-4.913,-1.4015,-1.0116;-5.9262,1.5667,1.4806;-5.3459,1.7956,-.2224;-8.228,2.3996,.8431;-9.0822,1.6183,-.4946;-7.6633,2.6195,-.8244;-3.8431,.02,-1.1203;-3.509,-1.3772,-.0006;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.228244"
                              y3="0.653361"
                              z3="-0.001797"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.772672"
                              y3="1.117703"
                              z3="0.502667"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.656473"
                              y3="-0.053563"
                              z3="0.710141"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.129432"
                              y3="0.157175"
                              z3="-0.967971"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.099616"
                              y3="1.902052"
                              z3="-0.118613"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.125133"
                              y3="-0.147484"
                              z3="0.585464"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.379709"
                              y3="-0.779567"
                              z3="1.437395"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.269708"
                              y3="-0.7192"
                              z3="-0.434066"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.935418"
                              y3="-1.385655"
                              z3="-1.015341"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.92962"
                              y3="1.580508"
                              z3="1.477959"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.341128"
                              y3="1.801537"
                              z3="-0.224428"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.222625"
                              y3="2.390414"
                              z3="0.848279"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.084607"
                              y3="1.604422"
                              z3="-0.481472"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.676506"
                              y3="2.616887"
                              z3="-0.824666"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.835152"
                              y3="0.013381"
                              z3="-1.11084"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.531466"
                              y3="-1.399492"
                              z3="-0.001702"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2282,.6534,-.0018;-5.7727,1.1177,.5027;-7.6565,-.0536,.7101;-7.1294,.1572,-.968;-8.0996,1.9021,-.1186;-5.1251,-.1475,.5855;-5.3797,-.7796,1.4374;-4.2697,-.7192,-.4341;-4.9354,-1.3857,-1.0153;-5.9296,1.5805,1.478;-5.3411,1.8015,-.2244;-8.2226,2.3904,.8483;-9.0846,1.6044,-.4815;-7.6765,2.6169,-.8247;-3.8352,.0134,-1.1108;-3.5315,-1.3995,-.0017;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.222152"
                              y3="0.652311"
                              z3="-0.006957"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.769597"
                              y3="1.122493"
                              z3="0.505448"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.650434"
                              y3="-0.061481"
                              z3="0.698072"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.116988"
                              y3="0.164022"
                              z3="-0.976338"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.098843"
                              y3="1.898059"
                              z3="-0.117809"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.124701"
                              y3="-0.142907"
                              z3="0.589089"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.376541"
                              y3="-0.772331"
                              z3="1.443765"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.275262"
                              y3="-0.720493"
                              z3="-0.432821"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.948273"
                              y3="-1.376643"
                              z3="-1.017147"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.932937"
                              y3="1.586333"
                              z3="1.478818"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.338738"
                              y3="1.806106"
                              z3="-0.222259"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.214799"
                              y3="2.387861"
                              z3="0.849212"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.086082"
                              y3="1.595966"
                              z3="-0.470758"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.684587"
                              y3="2.612775"
                              z3="-0.829139"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.833459"
                              y3="0.010129"
                              z3="-1.107109"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.544118"
                              y3="-1.409719"
                              z3="-0.003058"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2222,.6523,-.007;-5.7696,1.1225,.5054;-7.6504,-.0615,.6981;-7.117,.164,-.9763;-8.0988,1.8981,-.1178;-5.1247,-.1429,.5891;-5.3765,-.7723,1.4438;-4.2753,-.7205,-.4328;-4.9483,-1.3766,-1.0171;-5.9329,1.5863,1.4788;-5.3387,1.8061,-.2223;-8.2148,2.3879,.8492;-9.0861,1.596,-.4708;-7.6846,2.6128,-.8291;-3.8335,.0101,-1.1071;-3.5441,-1.4097,-.0031;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.222421"
                              y3="0.652251"
                              z3="-0.006236"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.769579"
                              y3="1.122457"
                              z3="0.505913"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.65078"
                              y3="-0.060804"
                              z3="0.699461"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.11736"
                              y3="0.163126"
                              z3="-0.975197"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.098695"
                              y3="1.8982"
                              z3="-0.118214"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.124972"
                              y3="-0.143285"
                              z3="0.588898"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.376985"
                              y3="-0.772925"
                              z3="1.443354"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.275424"
                              y3="-0.720371"
                              z3="-0.433251"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.947224"
                              y3="-1.376801"
                              z3="-1.018147"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.932827"
                              y3="1.585719"
                              z3="1.479576"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.339091"
                              y3="1.806258"
                              z3="-0.221799"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.21473"
                              y3="2.388809"
                              z3="0.84838"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.085944"
                              y3="1.59612"
                              z3="-0.471149"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.684093"
                              y3="2.612226"
                              z3="-0.830029"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.833562"
                              y3="0.01065"
                              z3="-1.107094"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.543824"
                              y3="-1.409149"
                              z3="-0.003455"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2224,.6523,-.0062;-5.7696,1.1225,.5059;-7.6508,-.0608,.6995;-7.1174,.1631,-.9752;-8.0987,1.8982,-.1182;-5.125,-.1433,.5889;-5.377,-.7729,1.4434;-4.2754,-.7204,-.4333;-4.9472,-1.3768,-1.0181;-5.9328,1.5857,1.4796;-5.3391,1.8063,-.2218;-8.2147,2.3888,.8484;-9.0859,1.5961,-.4711;-7.6841,2.6122,-.83;-3.8336,.0106,-1.1071;-3.5438,-1.4091,-.0035;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.226955"
                              y3="0.651273"
                              z3="0.001019"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.771371"
                              y3="1.118422"
                              z3="0.510154"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.657568"
                              y3="-0.052831"
                              z3="0.714116"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.125042"
                              y3="0.152647"
                              z3="-0.963468"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.096365"
                              y3="1.900803"
                              z3="-0.122917"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.12683"
                              y3="-0.147881"
                              z3="0.586982"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.37943"
                              y3="-0.781368"
                              z3="1.438414"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.27462"
                              y3="-0.717295"
                              z3="-0.437423"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.936941"
                              y3="-1.380341"
                              z3="-1.022961"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.932724"
                              y3="1.576371"
                              z3="1.486846"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.342781"
                              y3="1.805182"
                              z3="-0.215802"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.212658"
                              y3="2.399532"
                              z3="0.839452"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.084135"
                              y3="1.601108"
                              z3="-0.476463"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.676253"
                              y3="2.607179"
                              z3="-0.839136"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.838276"
                              y3="0.018115"
                              z3="-1.110211"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.53556"
                              y3="-1.398436"
                              z3="-0.007592"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.227,.6513,.001;-5.7714,1.1184,.5102;-7.6576,-.0528,.7141;-7.125,.1526,-.9635;-8.0964,1.9008,-.1229;-5.1268,-.1479,.587;-5.3794,-.7814,1.4384;-4.2746,-.7173,-.4374;-4.9369,-1.3803,-1.023;-5.9327,1.5764,1.4868;-5.3428,1.8052,-.2158;-8.2127,2.3995,.8395;-9.0841,1.6011,-.4765;-7.6763,2.6072,-.8391;-3.8383,.0181,-1.1102;-3.5356,-1.3984,-.0076;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.228267"
                              y3="0.650364"
                              z3="0.004872"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.771955"
                              y3="1.117171"
                              z3="0.513669"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.660309"
                              y3="-0.049231"
                              z3="0.721426"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.127164"
                              y3="0.146916"
                              z3="-0.957204"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.094593"
                              y3="1.90132"
                              z3="-0.125942"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.127775"
                              y3="-0.149618"
                              z3="0.586382"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.380786"
                              y3="-0.785695"
                              z3="1.435761"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.27502"
                              y3="-0.715185"
                              z3="-0.439792"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.93461"
                              y3="-1.380068"
                              z3="-1.026217"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.933095"
                              y3="1.572378"
                              z3="1.491682"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.344293"
                              y3="1.805678"
                              z3="-0.211119"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.209974"
                              y3="2.405435"
                              z3="0.833721"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.082933"
                              y3="1.601956"
                              z3="-0.478209"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.672734"
                              y3="2.602868"
                              z3="-0.845853"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.840529"
                              y3="0.022487"
                              z3="-1.111306"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.533474"
                              y3="-1.394295"
                              z3="-0.01086"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2283,.6504,.0049;-5.772,1.1172,.5137;-7.6603,-.0492,.7214;-7.1272,.1469,-.9572;-8.0946,1.9013,-.1259;-5.1278,-.1496,.5864;-5.3808,-.7857,1.4358;-4.275,-.7152,-.4398;-4.9346,-1.3801,-1.0262;-5.9331,1.5724,1.4917;-5.3443,1.8057,-.2111;-8.21,2.4054,.8337;-9.0829,1.602,-.4782;-7.6727,2.6029,-.8459;-3.8405,.0225,-1.1113;-3.5335,-1.3943,-.0109;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.241961"
                              y3="0.641267"
                              z3="0.044091"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.779953"
                              y3="1.100837"
                              z3="0.554805"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.692562"
                              y3="-0.00962"
                              z3="0.79336"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.150305"
                              y3="0.089228"
                              z3="-0.892115"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.071984"
                              y3="1.907125"
                              z3="-0.159125"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.139568"
                              y3="-0.168355"
                              z3="0.578896"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.396589"
                              y3="-0.836349"
                              z3="1.402371"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.281799"
                              y3="-0.690057"
                              z3="-0.467665"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.905552"
                              y3="-1.395013"
                              z3="-1.045727"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.939713"
                              y3="1.524579"
                              z3="1.547034"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.359197"
                              y3="1.811144"
                              z3="-0.152527"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.172946"
                              y3="2.468156"
                              z3="0.770052"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.068081"
                              y3="1.614875"
                              z3="-0.495494"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.631558"
                              y3="2.554223"
                              z3="-0.917769"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.883869"
                              y3="0.069687"
                              z3="-1.136751"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.501873"
                              y3="-1.329248"
                              z3="-0.042426"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.242,.6413,.0441;-5.78,1.1008,.5548;-7.6926,-.0096,.7934;-7.1503,.0892,-.8921;-8.072,1.9071,-.1591;-5.1396,-.1684,.5789;-5.3966,-.8363,1.4024;-4.2818,-.6901,-.4677;-4.9056,-1.395,-1.0457;-5.9397,1.5246,1.547;-5.3592,1.8111,-.1525;-8.1729,2.4682,.7701;-9.0681,1.6149,-.4955;-7.6316,2.5542,-.9178;-3.8839,.0697,-1.1368;-3.5019,-1.3292,-.0424;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.234294"
                              y3="0.641884"
                              z3="0.036271"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.775861"
                              y3="1.108801"
                              z3="0.551075"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.682009"
                              y3="-0.02057"
                              z3="0.777272"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.137234"
                              y3="0.100273"
                              z3="-0.905396"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.074858"
                              y3="1.903208"
                              z3="-0.153428"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.139156"
                              y3="-0.161672"
                              z3="0.580628"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.39561"
                              y3="-0.824533"
                              z3="1.408302"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.285954"
                              y3="-0.695242"
                              z3="-0.464009"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.917479"
                              y3="-1.390485"
                              z3="-1.044254"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.938394"
                              y3="1.539213"
                              z3="1.539532"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.355007"
                              y3="1.815273"
                              z3="-0.160002"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.179514"
                              y3="2.453508"
                              z3="0.781742"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.068822"
                              y3="1.606324"
                              z3="-0.491949"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.639952"
                              y3="2.561671"
                              z3="-0.905409"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.877653"
                              y3="0.059509"
                              z3="-1.132466"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.515715"
                              y3="-1.34468"
                              z3="-0.036901"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.2343,.6419,.0363;-5.7759,1.1088,.5511;-7.682,-.0206,.7773;-7.1372,.1003,-.9054;-8.0749,1.9032,-.1534;-5.1392,-.1617,.5806;-5.3956,-.8245,1.4083;-4.286,-.6952,-.464;-4.9175,-1.3905,-1.0443;-5.9384,1.5392,1.5395;-5.355,1.8153,-.16;-8.1795,2.4535,.7817;-9.0688,1.6063,-.4919;-7.64,2.5617,-.9054;-3.8777,.0595,-1.1325;-3.5157,-1.3447,-.0369;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.198548"
                              y3="0.63796"
                              z3="0.022976"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.760745"
                              y3="1.128987"
                              z3="0.591616"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.655949"
                              y3="-0.046068"
                              z3="0.73787"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.067463"
                              y3="0.12053"
                              z3="-0.927916"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.052502"
                              y3="1.892146"
                              z3="-0.161184"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.149052"
                              y3="-0.149636"
                              z3="0.596416"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.388779"
                              y3="-0.812978"
                              z3="1.42861"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.346492"
                              y3="-0.692549"
                              z3="-0.486159"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.955972"
                              y3="-1.479538"
                              z3="-0.97827"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.953834"
                              y3="1.55185"
                              z3="1.575531"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.331764"
                              y3="1.839127"
                              z3="-0.11062"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.194703"
                              y3="2.416202"
                              z3="0.783776"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.03002"
                              y3="1.585511"
                              z3="-0.537348"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.605281"
                              y3="2.575069"
                              z3="-0.883313"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.015336"
                              y3="0.046878"
                              z3="-1.210508"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.511069"
                              y3="-1.261011"
                              z3="-0.060466"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.1985,.638,.023;-5.7607,1.129,.5916;-7.6559,-.0461,.7379;-7.0675,.1205,-.9279;-8.0525,1.8921,-.1612;-5.1491,-.1496,.5964;-5.3888,-.813,1.4286;-4.3465,-.6925,-.4862;-4.956,-1.4795,-.9783;-5.9538,1.5518,1.5755;-5.3318,1.8391,-.1106;-8.1947,2.4162,.7838;-9.03,1.5855,-.5373;-7.6053,2.5751,-.8833;-4.0153,.0469,-1.2105;-3.5111,-1.261,-.0605;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.169522"
                              y3="0.63731"
                              z3="0.00218"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.749774"
                              y3="1.143483"
                              z3="0.617709"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.634434"
                              y3="-0.071856"
                              z3="0.687004"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-7.012013"
                              y3="0.152665"
                              z3="-0.961366"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.035454"
                              y3="1.887663"
                              z3="-0.160567"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.159527"
                              y3="-0.140436"
                              z3="0.604713"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.388133"
                              y3="-0.803365"
                              z3="1.440608"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.39458"
                              y3="-0.699152"
                              z3="-0.50014"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.962666"
                              y3="-1.575643"
                              z3="-0.897188"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.969007"
                              y3="1.557827"
                              z3="1.598255"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.3143"
                              y3="1.858884"
                              z3="-0.075053"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.202475"
                              y3="2.380598"
                              z3="0.796798"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.001097"
                              y3="1.577968"
                              z3="-0.564174"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.583168"
                              y3="2.596641"
                              z3="-0.853617"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.146041"
                              y3="0.014726"
                              z3="-1.280118"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.495319"
                              y3="-1.164833"
                              z3="-0.074033"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.1695,.6373,.0022;-5.7498,1.1435,.6177;-7.6344,-.0719,.687;-7.012,.1527,-.9614;-8.0355,1.8877,-.1606;-5.1595,-.1404,.6047;-5.3881,-.8034,1.4406;-4.3946,-.6992,-.5001;-4.9627,-1.5756,-.8972;-5.969,1.5578,1.5983;-5.3143,1.8589,-.0751;-8.2025,2.3806,.7968;-9.0011,1.578,-.5642;-7.5832,2.5966,-.8536;-4.146,.0147,-1.2801;-3.4953,-1.1648,-.074;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.141758"
                              y3="0.649454"
                              z3="-0.046278"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.737401"
                              y3="1.165321"
                              z3="0.594421"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.591159"
                              y3="-0.114111"
                              z3="0.589537"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.963808"
                              y3="0.231622"
                              z3="-1.03659"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.048089"
                              y3="1.879592"
                              z3="-0.131007"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.151896"
                              y3="-0.119773"
                              z3="0.615687"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.368905"
                              y3="-0.754127"
                              z3="1.476645"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.413791"
                              y3="-0.728351"
                              z3="-0.480821"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.995582"
                              y3="-1.607911"
                              z3="-0.829835"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.974435"
                              y3="1.596861"
                              z3="1.562907"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.290464"
                              y3="1.86835"
                              z3="-0.104067"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.241691"
                              y3="2.29773"
                              z3="0.856387"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-8.99871"
                              y3="1.567333"
                              z3="-0.566852"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.612168"
                              y3="2.64991"
                              z3="-0.766682"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.180647"
                              y3="-0.04972"
                              z3="-1.296593"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.507008"
                              y3="-1.179697"
                              z3="-0.055849"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.1418,.6495,-.0463;-5.7374,1.1653,.5944;-7.5912,-.1141,.5895;-6.9638,.2316,-1.0366;-8.0481,1.8796,-.131;-5.1519,-.1198,.6157;-5.3689,-.7541,1.4766;-4.4138,-.7284,-.4808;-4.9956,-1.6079,-.8298;-5.9744,1.5969,1.5629;-5.2905,1.8683,-.1041;-8.2417,2.2977,.8564;-8.9987,1.5673,-.5669;-7.6122,2.6499,-.7667;-4.1806,-.0497,-1.2966;-3.507,-1.1797,-.0558;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.122063"
                              y3="0.668695"
                              z3="-0.096756"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.725458"
                              y3="1.183518"
                              z3="0.557645"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.552244"
                              y3="-0.147178"
                              z3="0.486551"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.93337"
                              y3="0.321191"
                              z3="-1.111486"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.065396"
                              y3="1.873946"
                              z3="-0.093827"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.152038"
                              y3="-0.105691"
                              z3="0.617182"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.372936"
                              y3="-0.710336"
                              z3="1.498201"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.421756"
                              y3="-0.760566"
                              z3="-0.4568"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.000446"
                              y3="-1.656844"
                              z3="-0.757192"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.969205"
                              y3="1.635589"
                              z3="1.515253"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.264606"
                              y3="1.869941"
                              z3="-0.148624"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.275539"
                              y3="2.210763"
                              z3="0.920904"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.004801"
                              y3="1.567435"
                              z3="-0.557017"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.649729"
                              y3="2.702362"
                              z3="-0.667019"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.202549"
                              y3="-0.119593"
                              z3="-1.306424"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.505373"
                              y3="-1.180753"
                              z3="-0.019579"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.1221,.6687,-.0968;-5.7255,1.1835,.5576;-7.5522,-.1472,.4866;-6.9334,.3212,-1.1115;-8.0654,1.8739,-.0938;-5.152,-.1057,.6172;-5.3729,-.7103,1.4982;-4.4218,-.7606,-.4568;-5.0004,-1.6568,-.7572;-5.9692,1.6356,1.5153;-5.2646,1.8699,-.1486;-8.2755,2.2108,.9209;-9.0048,1.5674,-.557;-7.6497,2.7024,-.667;-4.2025,-.1196,-1.3064;-3.5054,-1.1808,-.0196;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.093596"
                              y3="0.689474"
                              z3="-0.143546"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.705831"
                              y3="1.211216"
                              z3="0.52821"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.50169"
                              y3="-0.175534"
                              z3="0.383871"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.890175"
                              y3="0.410294"
                              z3="-1.175925"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.078059"
                              y3="1.858556"
                              z3="-0.059487"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.161117"
                              y3="-0.087909"
                              z3="0.616843"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.388816"
                              y3="-0.662923"
                              z3="1.515384"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.445624"
                              y3="-0.792772"
                              z3="-0.435559"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.015168"
                              y3="-1.703286"
                              z3="-0.69374"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.956085"
                              y3="1.682427"
                              z3="1.474303"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.232341"
                              y3="1.879376"
                              z3="-0.187123"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.305531"
                              y3="2.112537"
                              z3="0.975397"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.004099"
                              y3="1.555767"
                              z3="-0.550973"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.686599"
                              y3="2.740189"
                              z3="-0.566518"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.234715"
                              y3="-0.187893"
                              z3="-1.313712"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.518066"
                              y3="-1.177038"
                              z3="0.013584"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.0936,.6895,-.1435;-5.7058,1.2112,.5282;-7.5017,-.1755,.3839;-6.8902,.4103,-1.1759;-8.0781,1.8586,-.0595;-5.1611,-.0879,.6168;-5.3888,-.6629,1.5154;-4.4456,-.7928,-.4356;-5.0152,-1.7033,-.6937;-5.9561,1.6824,1.4743;-5.2323,1.8794,-.1871;-8.3055,2.1125,.9754;-9.0041,1.5558,-.551;-7.6866,2.7402,-.5665;-4.2347,-.1879,-1.3137;-3.5181,-1.177,.0136;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.068063"
                              y3="0.712689"
                              z3="-0.185733"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.683132"
                              y3="1.239617"
                              z3="0.495187"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.452376"
                              y3="-0.194272"
                              z3="0.288863"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.85789"
                              y3="0.4945"
                              z3="-1.230953"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.089243"
                              y3="1.841365"
                              z3="-0.024235"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.18172"
                              y3="-0.074231"
                              z3="0.608446"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.434322"
                              y3="-0.624698"
                              z3="1.515276"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.466453"
                              y3="-0.822714"
                              z3="-0.414296"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.015562"
                              y3="-1.752334"
                              z3="-0.633734"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.933925"
                              y3="1.728374"
                              z3="1.431839"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.195022"
                              y3="1.888011"
                              z3="-0.227793"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.323182"
                              y3="2.017916"
                              z3="1.025269"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.006316"
                              y3="1.544291"
                              z3="-0.535416"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.724818"
                              y3="2.766823"
                              z3="-0.469567"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.25699"
                              y3="-0.253769"
                              z3="-1.316898"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.528496"
                              y3="-1.159088"
                              z3="0.054756"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.0681,.7127,-.1857;-5.6831,1.2396,.4952;-7.4524,-.1943,.2889;-6.8579,.4945,-1.231;-8.0892,1.8414,-.0242;-5.1817,-.0742,.6084;-5.4343,-.6247,1.5153;-4.4665,-.8227,-.4143;-5.0156,-1.7523,-.6337;-5.9339,1.7284,1.4318;-5.195,1.888,-.2278;-8.3232,2.0179,1.0253;-9.0063,1.5443,-.5354;-7.7248,2.7668,-.4696;-4.257,-.2538,-1.3169;-3.5285,-1.1591,.0548;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.037604"
                              y3="0.734257"
                              z3="-0.22785"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.658627"
                              y3="1.269985"
                              z3="0.465955"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.396474"
                              y3="-0.211294"
                              z3="0.190791"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.821693"
                              y3="0.580251"
                              z3="-1.282798"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.095127"
                              y3="1.815511"
                              z3="0.008344"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.201866"
                              y3="-0.0565"
                              z3="0.606134"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.473234"
                              y3="-0.579475"
                              z3="1.523217"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.495604"
                              y3="-0.846591"
                              z3="-0.392617"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.037827"
                              y3="-1.784798"
                              z3="-0.580658"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.914237"
                              y3="1.780683"
                              z3="1.388802"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.153114"
                              y3="1.894463"
                              z3="-0.265407"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.331614"
                              y3="1.915205"
                              z3="1.067352"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.003693"
                              y3="1.523017"
                              z3="-0.520227"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.760733"
                              y3="2.779204"
                              z3="-0.375042"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.283543"
                              y3="-0.307877"
                              z3="-1.313298"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.552518"
                              y3="-1.153561"
                              z3="0.088313"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.0376,.7343,-.2278;-5.6586,1.27,.466;-7.3965,-.2113,.1908;-6.8217,.5803,-1.2828;-8.0951,1.8155,.0083;-5.2019,-.0565,.6061;-5.4732,-.5795,1.5232;-4.4956,-.8466,-.3926;-5.0378,-1.7848,-.5807;-5.9142,1.7807,1.3888;-5.1531,1.8945,-.2654;-8.3316,1.9152,1.0674;-9.0037,1.523,-.5202;-7.7607,2.7792,-.375;-4.2835,-.3079,-1.3133;-3.5525,-1.1536,.0883;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-7.008936"
                              y3="0.757515"
                              z3="-0.267166"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.632737"
                              y3="1.300219"
                              z3="0.434705"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.340829"
                              y3="-0.221581"
                              z3="0.09673"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.792619"
                              y3="0.663217"
                              z3="-1.328638"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.098986"
                              y3="1.786792"
                              z3="0.041073"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.227725"
                              y3="-0.039116"
                              z3="0.599882"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.527634"
                              y3="-0.536202"
                              z3="1.521961"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.522787"
                              y3="-0.867762"
                              z3="-0.370169"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.059001"
                              y3="-1.81196"
                              z3="-0.534503"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.890567"
                              y3="1.832565"
                              z3="1.344056"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.107522"
                              y3="1.8993"
                              z3="-0.303158"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.32845"
                              y3="1.815486"
                              z3="1.106001"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.002957"
                              y3="1.497386"
                              z3="-0.496823"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.797829"
                              y3="2.781742"
                              z3="-0.285683"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.299876"
                              y3="-0.357365"
                              z3="-1.304651"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.579055"
                              y3="-1.147756"
                              z3="0.127394"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-7.0089,.7575,-.2672;-5.6327,1.3002,.4347;-7.3408,-.2216,.0967;-6.7926,.6632,-1.3286;-8.099,1.7868,.0411;-5.2277,-.0391,.5999;-5.5276,-.5362,1.522;-4.5228,-.8678,-.3702;-5.059,-1.812,-.5345;-5.8906,1.8326,1.3441;-5.1075,1.8993,-.3032;-8.3285,1.8155,1.106;-9.003,1.4974,-.4968;-7.7978,2.7817,-.2857;-4.2999,-.3574,-1.3047;-3.5791,-1.1478,.1274;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.981535"
                              y3="0.782388"
                              z3="-0.305755"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.607322"
                              y3="1.329162"
                              z3="0.40293"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.285956"
                              y3="-0.226405"
                              z3="0.001083"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.767659"
                              y3="0.747922"
                              z3="-1.371044"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.100769"
                              y3="1.7546"
                              z3="0.072845"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.253646"
                              y3="-0.020579"
                              z3="0.594191"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.581478"
                              y3="-0.490642"
                              z3="1.520467"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.549684"
                              y3="-0.885774"
                              z3="-0.346397"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.08643"
                              y3="-1.831257"
                              z3="-0.490685"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.866363"
                              y3="1.884268"
                              z3="1.297717"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.06058"
                              y3="1.900893"
                              z3="-0.340238"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.317901"
                              y3="1.714046"
                              z3="1.140096"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.001959"
                              y3="1.468013"
                              z3="-0.471008"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.83441"
                              y3="2.775945"
                              z3="-0.197642"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.313235"
                              y3="-0.402433"
                              z3="-1.292173"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.608583"
                              y3="-1.147669"
                              z3="0.166623"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9815,.7824,-.3058;-5.6073,1.3292,.4029;-7.286,-.2264,.0011;-6.7677,.7479,-1.371;-8.1008,1.7546,.0728;-5.2536,-.0206,.5942;-5.5815,-.4906,1.5205;-4.5497,-.8858,-.3464;-5.0864,-1.8313,-.4907;-5.8664,1.8843,1.2977;-5.0606,1.9009,-.3402;-8.3179,1.714,1.1401;-9.002,1.468,-.471;-7.8344,2.7759,-.1976;-4.3132,-.4024,-1.2922;-3.6086,-1.1477,.1666;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.95837"
                              y3="0.807939"
                              z3="-0.339475"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.581964"
                              y3="1.355083"
                              z3="0.372247"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.237207"
                              y3="-0.224651"
                              z3="-0.086358"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.750344"
                              y3="0.825473"
                              z3="-1.406141"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.100267"
                              y3="1.723751"
                              z3="0.103329"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.286049"
                              y3="-0.005082"
                              z3="0.582893"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.650226"
                              y3="-0.450942"
                              z3="1.507046"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.573063"
                              y3="-0.902089"
                              z3="-0.323782"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.104302"
                              y3="-1.853089"
                              z3="-0.453013"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.839772"
                              y3="1.930359"
                              z3="1.254102"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-5.012907"
                              y3="1.899559"
                              z3="-0.373746"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.296211"
                              y3="1.62605"
                              z3="1.171181"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.002733"
                              y3="1.435801"
                              z3="-0.437455"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.869307"
                              y3="2.764506"
                              z3="-0.121498"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.319324"
                              y3="-0.442664"
                              z3="-1.277372"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.635462"
                              y3="-1.137524"
                              z3="0.209053"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9584,.8079,-.3395;-5.582,1.3551,.3722;-7.2372,-.2247,-.0864;-6.7503,.8255,-1.4061;-8.1003,1.7238,.1033;-5.286,-.0051,.5829;-5.6502,-.4509,1.507;-4.5731,-.9021,-.3238;-5.1043,-1.8531,-.453;-5.8398,1.9304,1.2541;-5.0129,1.8996,-.3737;-8.2962,1.626,1.1712;-9.0027,1.4358,-.4375;-7.8693,2.7645,-.1215;-4.3193,-.4427,-1.2774;-3.6355,-1.1375,.2091;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.938222"
                              y3="0.835394"
                              z3="-0.374255"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.558555"
                              y3="1.379392"
                              z3="0.337156"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.191058"
                              y3="-0.218189"
                              z3="-0.180051"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.738285"
                              y3="0.908604"
                              z3="-1.440022"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.099419"
                              y3="1.688904"
                              z3="0.134117"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.313957"
                              y3="0.013096"
                              z3="0.574689"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.707559"
                              y3="-0.404183"
                              z3="1.499679"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.594894"
                              y3="-0.915497"
                              z3="-0.297122"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.131412"
                              y3="-1.860317"
                              z3="-0.42021"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.812378"
                              y3="1.978289"
                              z3="1.204046"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.967368"
                              y3="1.893076"
                              z3="-0.412777"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.272867"
                              y3="1.529278"
                              z3="1.198622"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.003381"
                              y3="1.40315"
                              z3="-0.405077"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.902995"
                              y3="2.746653"
                              z3="-0.037784"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.31746"
                              y3="-0.47946"
                              z3="-1.255477"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.6677"
                              y3="-1.145709"
                              z3="0.255476"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9382,.8354,-.3743;-5.5586,1.3794,.3372;-7.1911,-.2182,-.1801;-6.7383,.9086,-1.44;-8.0994,1.6889,.1341;-5.314,.0131,.5747;-5.7076,-.4042,1.4997;-4.5949,-.9155,-.2971;-5.1314,-1.8603,-.4202;-5.8124,1.9783,1.204;-4.9674,1.8931,-.4128;-8.2729,1.5293,1.1986;-9.0034,1.4031,-.4051;-7.903,2.7467,-.0378;-4.3175,-.4795,-1.2555;-3.6677,-1.1457,.2555;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.922987"
                              y3="0.863246"
                              z3="-0.403568"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.536965"
                              y3="1.397426"
                              z3="0.307289"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.153335"
                              y3="-0.205943"
                              z3="-0.265758"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.731758"
                              y3="0.985154"
                              z3="-1.466615"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.09668"
                              y3="1.659326"
                              z3="0.161505"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.346598"
                              y3="0.02532"
                              z3="0.561882"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.774972"
                              y3="-0.3686"
                              z3="1.481294"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.611935"
                              y3="-0.927322"
                              z3="-0.273994"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.14411"
                              y3="-1.878943"
                              z3="-0.382176"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.786248"
                              y3="2.016033"
                              z3="1.16133"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.922361"
                              y3="1.881637"
                              z3="-0.442807"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.242303"
                              y3="1.451876"
                              z3="1.222235"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.004896"
                              y3="1.370847"
                              z3="-0.368766"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.93337"
                              y3="2.728403"
                              z3="0.03041"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.319097"
                              y3="-0.513246"
                              z3="-1.237869"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.689896"
                              y3="-1.132735"
                              z3="0.296618"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.923,.8632,-.4036;-5.537,1.3974,.3073;-7.1533,-.2059,-.2658;-6.7318,.9852,-1.4666;-8.0967,1.6593,.1615;-5.3466,.0253,.5619;-5.775,-.3686,1.4813;-4.6119,-.9273,-.274;-5.1441,-1.8789,-.3822;-5.7862,2.016,1.1613;-4.9224,1.8816,-.4428;-8.2423,1.4519,1.2222;-9.0049,1.3708,-.3688;-7.9334,2.7284,.0304;-4.3191,-.5132,-1.2379;-3.6899,-1.1327,.2966;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.915929"
                              y3="0.88978"
                              z3="-0.42645"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.518115"
                              y3="1.410612"
                              z3="0.273959"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.123481"
                              y3="-0.19101"
                              z3="-0.339858"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.737192"
                              y3="1.051873"
                              z3="-1.486691"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.095364"
                              y3="1.633966"
                              z3="0.189227"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.3801"
                              y3="0.034769"
                              z3="0.546407"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.845358"
                              y3="-0.336702"
                              z3="1.456893"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.620891"
                              y3="-0.936736"
                              z3="-0.249466"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.146558"
                              y3="-1.883333"
                              z3="-0.373018"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.759646"
                              y3="2.050228"
                              z3="1.114574"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.881602"
                              y3="1.86207"
                              z3="-0.477699"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.20667"
                              y3="1.393428"
                              z3="1.247503"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.010916"
                              y3="1.337016"
                              z3="-0.323182"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.96471"
                              y3="2.710498"
                              z3="0.086054"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.292888"
                              y3="-0.535094"
                              z3="-1.20782"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.71809"
                              y3="-1.138883"
                              z3="0.350577"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9159,.8898,-.4264;-5.5181,1.4106,.274;-7.1235,-.191,-.3399;-6.7372,1.0519,-1.4867;-8.0954,1.634,.1892;-5.3801,.0348,.5464;-5.8454,-.3367,1.4569;-4.6209,-.9367,-.2495;-5.1466,-1.8833,-.373;-5.7596,2.0502,1.1146;-4.8816,1.8621,-.4777;-8.2067,1.3934,1.2475;-9.0109,1.337,-.3232;-7.9647,2.7105,.0861;-4.2929,-.5351,-1.2078;-3.7181,-1.1389,.3506;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.897439"
                              y3="0.917619"
                              z3="-0.451432"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.497291"
                              y3="1.427498"
                              z3="0.252506"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.077595"
                              y3="-0.172911"
                              z3="-0.426909"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.727185"
                              y3="1.130348"
                              z3="-1.50452"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.087946"
                              y3="1.598141"
                              z3="0.209814"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.409036"
                              y3="0.05095"
                              z3="0.541501"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.897186"
                              y3="-0.296872"
                              z3="1.449383"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.646306"
                              y3="-0.942098"
                              z3="-0.229315"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.175112"
                              y3="-1.893691"
                              z3="-0.328628"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.73726"
                              y3="2.090533"
                              z3="1.074859"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.83464"
                              y3="1.844049"
                              z3="-0.496609"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.171085"
                              y3="1.316911"
                              z3="1.26096"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.004673"
                              y3="1.291505"
                              z3="-0.294455"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.993513"
                              y3="2.68138"
                              z3="0.144633"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.316862"
                              y3="-0.563262"
                              z3="-1.196551"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.744382"
                              y3="-1.127618"
                              z3="0.375775"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.8974,.9176,-.4514;-5.4973,1.4275,.2525;-7.0776,-.1729,-.4269;-6.7272,1.1303,-1.5045;-8.0879,1.5981,.2098;-5.409,.051,.5415;-5.8972,-.2969,1.4494;-4.6463,-.9421,-.2293;-5.1751,-1.8937,-.3286;-5.7373,2.0905,1.0749;-4.8346,1.844,-.4966;-8.1711,1.3169,1.261;-9.0047,1.2915,-.2945;-7.9935,2.6814,.1446;-4.3169,-.5633,-1.1966;-3.7444,-1.1276,.3758;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.906747"
                              y3="0.915606"
                              z3="-0.437373"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.503639"
                              y3="1.410565"
                              z3="0.263093"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.083661"
                              y3="-0.175714"
                              z3="-0.40759"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.734597"
                              y3="1.113134"
                              z3="-1.494261"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.093418"
                              y3="1.616841"
                              z3="0.204707"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.416216"
                              y3="0.031919"
                              z3="0.543927"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.910456"
                              y3="-0.32935"
                              z3="1.443645"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.629082"
                              y3="-0.936062"
                              z3="-0.238779"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.139488"
                              y3="-1.899526"
                              z3="-0.337693"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.746075"
                              y3="2.079409"
                              z3="1.080362"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.829465"
                              y3="1.817533"
                              z3="-0.481524"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.171464"
                              y3="1.372218"
                              z3="1.265517"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.01374"
                              y3="1.295769"
                              z3="-0.283569"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-8.000164"
                              y3="2.697521"
                              z3="0.103261"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.314377"
                              y3="-0.543532"
                              z3="-1.20506"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.724922"
                              y3="-1.11385"
                              z3="0.362347"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9067,.9156,-.4374;-5.5036,1.4106,.2631;-7.0837,-.1757,-.4076;-6.7346,1.1131,-1.4943;-8.0934,1.6168,.2047;-5.4162,.0319,.5439;-5.9105,-.3293,1.4436;-4.6291,-.9361,-.2388;-5.1395,-1.8995,-.3377;-5.7461,2.0794,1.0804;-4.8295,1.8175,-.4815;-8.1715,1.3722,1.2655;-9.0137,1.2958,-.2836;-8.0002,2.6975,.1033;-4.3144,-.5435,-1.2051;-3.7249,-1.1139,.3623;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.899033"
                              y3="0.91553"
                              z3="-0.439846"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.50202"
                              y3="1.414955"
                              z3="0.263141"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.06962"
                              y3="-0.177242"
                              z3="-0.410171"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.734322"
                              y3="1.116867"
                              z3="-1.497065"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.088365"
                              y3="1.609405"
                              z3="0.205944"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.417374"
                              y3="0.038514"
                              z3="0.551149"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.913823"
                              y3="-0.319215"
                              z3="1.451495"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.640445"
                              y3="-0.934975"
                              z3="-0.238485"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.147894"
                              y3="-1.890203"
                              z3="-0.353683"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.75115"
                              y3="2.092471"
                              z3="1.071008"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.81966"
                              y3="1.814121"
                              z3="-0.478293"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.159148"
                              y3="1.36641"
                              z3="1.267605"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.007778"
                              y3="1.279442"
                              z3="-0.27819"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-8.004102"
                              y3="2.69052"
                              z3="0.10124"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.320274"
                              y3="-0.537224"
                              z3="-1.200519"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.742502"
                              y3="-1.126898"
                              z3="0.365679"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.899,.9155,-.4398;-5.502,1.415,.2631;-7.0696,-.1772,-.4102;-6.7343,1.1169,-1.4971;-8.0884,1.6094,.2059;-5.4174,.0385,.5511;-5.9138,-.3192,1.4515;-4.6404,-.935,-.2385;-5.1479,-1.8902,-.3537;-5.7511,2.0925,1.071;-4.8197,1.8141,-.4783;-8.1591,1.3664,1.2676;-9.0078,1.2794,-.2782;-8.0041,2.6905,.1012;-4.3203,-.5372,-1.2005;-3.7425,-1.1269,.3657;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.901046"
                              y3="0.917948"
                              z3="-0.444548"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.505406"
                              y3="1.412458"
                              z3="0.258237"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.079268"
                              y3="-0.173793"
                              z3="-0.41861"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.737896"
                              y3="1.124168"
                              z3="-1.500979"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.088621"
                              y3="1.610057"
                              z3="0.207484"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.414228"
                              y3="0.036626"
                              z3="0.550738"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.914567"
                              y3="-0.319613"
                              z3="1.449551"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.635077"
                              y3="-0.936106"
                              z3="-0.23582"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.143001"
                              y3="-1.896457"
                              z3="-0.335486"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.75174"
                              y3="2.089102"
                              z3="1.068002"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.822106"
                              y3="1.813977"
                              z3="-0.481046"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.162703"
                              y3="1.352985"
                              z3="1.265581"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.00858"
                              y3="1.291782"
                              z3="-0.283313"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.997482"
                              y3="2.692032"
                              z3="0.117595"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.322649"
                              y3="-0.545008"
                              z3="-1.202868"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.73314"
                              y3="-1.117677"
                              z3="0.366494"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.901,.9179,-.4445;-5.5054,1.4125,.2582;-7.0793,-.1738,-.4186;-6.7379,1.1242,-1.501;-8.0886,1.6101,.2075;-5.4142,.0366,.5507;-5.9146,-.3196,1.4496;-4.6351,-.9361,-.2358;-5.143,-1.8965,-.3355;-5.7517,2.0891,1.068;-4.8221,1.814,-.481;-8.1627,1.353,1.2656;-9.0086,1.2918,-.2833;-7.9975,2.692,.1176;-4.3226,-.545,-1.2029;-3.7331,-1.1177,.3665;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.901101"
                              y3="0.916985"
                              z3="-0.442487"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.50615"
                              y3="1.410954"
                              z3="0.262079"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.080209"
                              y3="-0.174295"
                              z3="-0.412313"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.736573"
                              y3="1.1194"
                              z3="-1.499442"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.088835"
                              y3="1.612791"
                              z3="0.205472"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.413913"
                              y3="0.034569"
                              z3="0.550816"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.915675"
                              y3="-0.323986"
                              z3="1.447828"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.634808"
                              y3="-0.936093"
                              z3="-0.238309"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.139362"
                              y3="-1.899163"
                              z3="-0.335203"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.752333"
                              y3="2.085555"
                              z3="1.073344"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.82255"
                              y3="1.814137"
                              z3="-0.476176"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.163173"
                              y3="1.362595"
                              z3="1.265214"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.008627"
                              y3="1.29069"
                              z3="-0.283154"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.998184"
                              y3="2.694163"
                              z3="0.108494"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.326677"
                              y3="-0.543373"
                              z3="-1.206122"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.72934"
                              y3="-1.11245"
                              z3="0.36097"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9011,.917,-.4425;-5.5061,1.411,.2621;-7.0802,-.1743,-.4123;-6.7366,1.1194,-1.4994;-8.0888,1.6128,.2055;-5.4139,.0346,.5508;-5.9157,-.324,1.4478;-4.6348,-.9361,-.2383;-5.1394,-1.8992,-.3352;-5.7523,2.0856,1.0733;-4.8225,1.8141,-.4762;-8.1632,1.3626,1.2652;-9.0086,1.2907,-.2832;-7.9982,2.6942,.1085;-4.3267,-.5434,-1.2061;-3.7293,-1.1124,.361;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.901907"
                              y3="0.917596"
                              z3="-0.442161"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.50737"
                              y3="1.408772"
                              z3="0.263687"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.081884"
                              y3="-0.173453"
                              z3="-0.411095"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.736253"
                              y3="1.118711"
                              z3="-1.499236"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.089572"
                              y3="1.614851"
                              z3="0.204201"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.413885"
                              y3="0.032117"
                              z3="0.55185"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.916056"
                              y3="-0.327171"
                              z3="1.448266"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.633958"
                              y3="-0.936353"
                              z3="-0.238793"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.133896"
                              y3="-1.901344"
                              z3="-0.332544"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.751925"
                              y3="2.082705"
                              z3="1.075919"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.822423"
                              y3="1.811821"
                              z3="-0.473524"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.16404"
                              y3="1.367429"
                              z3="1.264617"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.009542"
                              y3="1.291614"
                              z3="-0.283325"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.998733"
                              y3="2.695973"
                              z3="0.104578"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.331336"
                              y3="-0.542906"
                              z3="-1.208119"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.724732"
                              y3="-1.107883"
                              z3="0.35669"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9019,.9176,-.4422;-5.5074,1.4088,.2637;-7.0819,-.1735,-.4111;-6.7363,1.1187,-1.4992;-8.0896,1.6149,.2042;-5.4139,.0321,.5518;-5.9161,-.3272,1.4483;-4.634,-.9364,-.2388;-5.1339,-1.9013,-.3325;-5.7519,2.0827,1.0759;-4.8224,1.8118,-.4735;-8.164,1.3674,1.2646;-9.0095,1.2916,-.2833;-7.9987,2.696,.1046;-4.3313,-.5429,-1.2081;-3.7247,-1.1079,.3567;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.901419"
                              y3="0.918736"
                              z3="-0.442885"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.507694"
                              y3="1.407898"
                              z3="0.264524"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.081322"
                              y3="-0.172484"
                              z3="-0.412268"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.735727"
                              y3="1.120525"
                              z3="-1.499846"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.089536"
                              y3="1.615397"
                              z3="0.203503"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.414891"
                              y3="0.030846"
                              z3="0.552235"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.918727"
                              y3="-0.328704"
                              z3="1.447656"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.634797"
                              y3="-0.937083"
                              z3="-0.238504"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.128599"
                              y3="-1.905063"
                              z3="-0.324853"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.751318"
                              y3="2.08083"
                              z3="1.077975"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.821019"
                              y3="1.810784"
                              z3="-0.471109"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.164577"
                              y3="1.366699"
                              z3="1.263572"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.009387"
                              y3="1.293242"
                              z3="-0.284939"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.99811"
                              y3="2.696625"
                              z3="0.105419"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.339914"
                              y3="-0.546128"
                              z3="-1.211329"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.720473"
                              y3="-1.099641"
                              z3="0.351858"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9014,.9187,-.4429;-5.5077,1.4079,.2645;-7.0813,-.1725,-.4123;-6.7357,1.1205,-1.4998;-8.0895,1.6154,.2035;-5.4149,.0308,.5522;-5.9187,-.3287,1.4477;-4.6348,-.9371,-.2385;-5.1286,-1.9051,-.3249;-5.7513,2.0808,1.078;-4.821,1.8108,-.4711;-8.1646,1.3667,1.2636;-9.0094,1.2932,-.2849;-7.9981,2.6966,.1054;-4.3399,-.5461,-1.2113;-3.7205,-1.0996,.3519;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.901302"
                              y3="0.918883"
                              z3="-0.442877"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.50807"
                              y3="1.406847"
                              z3="0.265944"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.082387"
                              y3="-0.17234"
                              z3="-0.412467"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.734935"
                              y3="1.120765"
                              z3="-1.499695"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.089443"
                              y3="1.616582"
                              z3="0.202541"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.41567"
                              y3="0.029462"
                              z3="0.55254"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.918384"
                              y3="-0.330572"
                              z3="1.448379"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.635326"
                              y3="-0.937753"
                              z3="-0.238629"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.123077"
                              y3="-1.9089"
                              z3="-0.318455"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.75157"
                              y3="2.078544"
                              z3="1.080534"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.821387"
                              y3="1.810662"
                              z3="-0.469159"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.166638"
                              y3="1.366396"
                              z3="1.262078"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.008862"
                              y3="1.2966"
                              z3="-0.288148"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.996099"
                              y3="2.6978"
                              z3="0.106166"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.347918"
                              y3="-0.54909"
                              z3="-1.214665"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.716442"
                              y3="-1.091405"
                              z3="0.346922"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9013,.9189,-.4429;-5.5081,1.4068,.2659;-7.0824,-.1723,-.4125;-6.7349,1.1208,-1.4997;-8.0894,1.6166,.2025;-5.4157,.0295,.5525;-5.9184,-.3306,1.4484;-4.6353,-.9378,-.2386;-5.1231,-1.9089,-.3185;-5.7516,2.0785,1.0805;-4.8214,1.8107,-.4692;-8.1666,1.3664,1.2621;-9.0089,1.2966,-.2881;-7.9961,2.6978,.1062;-4.3479,-.5491,-1.2147;-3.7164,-1.0914,.3469;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.900723"
                              y3="0.918334"
                              z3="-0.442282"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.507671"
                              y3="1.406917"
                              z3="0.26685"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.082532"
                              y3="-0.172824"
                              z3="-0.411381"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.733696"
                              y3="1.119724"
                              z3="-1.499044"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.089121"
                              y3="1.61683"
                              z3="0.202031"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.416268"
                              y3="0.029311"
                              z3="0.552424"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.918106"
                              y3="-0.331508"
                              z3="1.448418"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.636072"
                              y3="-0.937538"
                              z3="-0.239119"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.12145"
                              y3="-1.909955"
                              z3="-0.315049"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.752043"
                              y3="2.077918"
                              z3="1.081757"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.82169"
                              y3="1.811657"
                              z3="-0.468361"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.168302"
                              y3="1.365446"
                              z3="1.261114"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.008031"
                              y3="1.298469"
                              z3="-0.290654"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.99439"
                              y3="2.698039"
                              z3="0.106992"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.352178"
                              y3="-0.550698"
                              z3="-1.21689"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.715238"
                              y3="-1.087641"
                              z3="0.344202"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9007,.9183,-.4423;-5.5077,1.4069,.2668;-7.0825,-.1728,-.4114;-6.7337,1.1197,-1.499;-8.0891,1.6168,.202;-5.4163,.0293,.5524;-5.9181,-.3315,1.4484;-4.6361,-.9375,-.2391;-5.1215,-1.91,-.315;-5.752,2.0779,1.0818;-4.8217,1.8117,-.4684;-8.1683,1.3654,1.2611;-9.008,1.2985,-.2907;-7.9944,2.698,.107;-4.3522,-.5507,-1.2169;-3.7152,-1.0876,.3442;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.900789"
                              y3="0.917934"
                              z3="-0.442028"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.507659"
                              y3="1.406731"
                              z3="0.267137"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.083337"
                              y3="-0.173084"
                              z3="-0.410897"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.733421"
                              y3="1.118924"
                              z3="-1.498791"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.08895"
                              y3="1.617112"
                              z3="0.201995"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.416635"
                              y3="0.029114"
                              z3="0.552272"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.917759"
                              y3="-0.331817"
                              z3="1.448589"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.636058"
                              y3="-0.9375"
                              z3="-0.23937"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.120619"
                              y3="-1.910431"
                              z3="-0.315456"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.75253"
                              y3="2.077867"
                              z3="1.081765"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.822134"
                              y3="1.811803"
                              z3="-0.468317"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.168536"
                              y3="1.365781"
                              z3="1.261058"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.007842"
                              y3="1.299123"
                              z3="-0.290965"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.993653"
                              y3="2.698262"
                              z3="0.106878"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.352297"
                              y3="-0.550429"
                              z3="-1.217056"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.715292"
                              y3="-1.08691"
                              z3="0.344196"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9008,.9179,-.442;-5.5077,1.4067,.2671;-7.0833,-.1731,-.4109;-6.7334,1.1189,-1.4988;-8.089,1.6171,.202;-5.4166,.0291,.5523;-5.9178,-.3318,1.4486;-4.6361,-.9375,-.2394;-5.1206,-1.9104,-.3155;-5.7525,2.0779,1.0818;-4.8221,1.8118,-.4683;-8.1685,1.3658,1.2611;-9.0078,1.2991,-.291;-7.9937,2.6983,.1069;-4.3523,-.5504,-1.2171;-3.7153,-1.0869,.3442;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-6.900736"
                              y3="0.917682"
                              z3="-0.441782"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-5.507646"
                              y3="1.406788"
                              z3="0.267345"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-7.083408"
                              y3="-0.173279"
                              z3="-0.410202"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-6.733152"
                              y3="1.118236"
                              z3="-1.49859"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-8.088937"
                              y3="1.617159"
                              z3="0.201866"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-5.416503"
                              y3="0.029162"
                              z3="0.552339"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.917435"
                              y3="-0.331964"
                              z3="1.448683"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-4.636081"
                              y3="-0.937285"
                              z3="-0.239633"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.121063"
                              y3="-1.909989"
                              z3="-0.316034"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-5.75268"
                              y3="2.077908"
                              z3="1.081915"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-4.822297"
                              y3="1.812037"
                              z3="-0.468179"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-8.168614"
                              y3="1.366276"
                              z3="1.261029"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-9.007798"
                              y3="1.298958"
                              z3="-0.291015"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-7.99362"
                              y3="2.698265"
                              z3="0.106292"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.352012"
                              y3="-0.549998"
                              z3="-1.217129"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-3.715528"
                              y3="-1.087475"
                              z3="0.344102"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a15" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                     </bondArray>
                     <formula concise="C5H11">
                        <atomArray count="5 11" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">60.0535</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9007,.9177,-.4418;-5.5076,1.4068,.2673;-7.0834,-.1733,-.4102;-6.7332,1.1182,-1.4986;-8.0889,1.6172,.2019;-5.4165,.0292,.5523;-5.9174,-.332,1.4487;-4.6361,-.9373,-.2396;-5.1211,-1.91,-.316;-5.7527,2.0779,1.0819;-4.8223,1.812,-.4682;-8.1686,1.3663,1.261;-9.0078,1.299,-.291;-7.9936,2.6983,.1063;-4.352,-.55,-1.2171;-3.7155,-1.0875,.3441;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-196.983244545900</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-196.991719244225</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-196.995242656959</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-196.998327902404</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.001624836384</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.001709860960</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.001970748330</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.001994178268</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002005727989</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002017767834</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002038963557</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002060054218</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002147783869</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002171372851</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002280936407</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002604381891</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002788165295</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002838787815</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002853126160</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.002877058074</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.003103643025</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.003168295453</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.005858124813</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.007131562222</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.007896275812</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.008343502351</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.008542453794</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.009258037327</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.010010461365</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.010696373945</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.012159734164</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.014713865574</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.016998400279</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.018826515163</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.021060013753</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.023981328011</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.026537665256</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.028316496428</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.029228988404</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.029686052205</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.030087602671</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.030507538048</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.030794956491</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.030915209931</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.030980963352</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031010276105</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031030679571</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031062910578</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031067194314</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031070832463</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031073931928</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031076210182</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031078300958</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031085457468</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031100851703</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031108056356</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031108729803</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031115012680</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031118475304</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031210696722</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031223734796</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.031731946091</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.032008579344</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.032253929669</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.032467920243</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.032678651458</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.032921860672</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.033111969924</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.033337796035</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.033550427871</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.033800832612</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034004851679</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034226154170</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034449189168</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034586813868</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034735368832</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034783724202</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034813692751</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034817662822</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034821622574</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034825991452</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034828713460</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034829695487</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034829852129</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034829838341</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C H H C C H C H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="16">-0.032923 -0.012861 0.025605 0.025044 0.018350 0.015362 0.064130 0.569255 0.095629 0.033948 0.033455 0.017732 0.025762 0.017350 0.053380 0.050783</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C H H C C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="16">6.1264 6.1404 0.9099 0.9143 6.2540 6.1159 0.8519 5.8081 0.8151 0.8897 0.8961 0.9095 0.8850 0.9095 0.7921 0.7820</array>
                     <array dataType="xsd:double" dictRef="o:za" size="16">6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="16">-0.1264 -0.1404 0.0901 0.0857 -0.2540 -0.1159 0.1481 0.1919 0.1849 0.1103 0.1039 0.0905 0.1150 0.0905 0.2079 0.2180</array>
                     <array dataType="xsd:double" dictRef="o:va" size="16">3.9104 3.8313 1.0025 1.0024 3.9527 3.8749 1.0033 3.2375 0.9953 1.0066 1.0066 1.0016 1.0022 1.0013 0.9721 0.9685</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="16">3.9104 3.8313 1.0025 1.0024 3.9527 3.8749 1.0033 3.2375 0.9953 1.0066 1.0066 1.0016 1.0022 1.0013 0.9721 0.9685</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="16">0.0000 -0.0000 -0.0000 0.0000 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="15">0.9361 0.9931 0.9939 0.9567 0.8826 0.9904 0.9884 0.9895 0.9869 0.9907 0.9612 1.1456 0.8747 0.9511 0.9542</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="15">0 1 0 2 0 3 0 4 1 5 1 9 1 10 4 11 4 12 4 13 5 6 5 7 5 8 7 14 7 15</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="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C H H C C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="16">-0.126417 -0.140449 0.090147 0.085666 -0.253957 -0.115921 0.148090 0.191868 0.184918 0.110325 0.103922 0.090516 0.115000 0.090457 0.207876 0.217959</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="41">7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="41">52.01 172.77 201.83 293.49 344.61 405.20 519.13 725.31 790.04 872.63 935.77 940.87 997.42 1057.78 1086.50 1158.99 1180.80 1272.46 1284.81 1326.87 1336.94 1353.47 1380.49 1416.69 1444.45 1462.91 1497.58 1506.40 1510.99 1519.73 3032.61 3040.74 3043.86 3052.38 3068.47 3089.96 3103.56 3118.85 3120.91 3175.30 3301.34</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="41">0.002340 0.000857 0.000965 0.000088 0.002507 0.001091 0.001260 0.001632 0.000860 0.000305 0.001679 0.001740 0.004833 0.000104 0.000054 0.000009 0.000486 0.000229 0.000253 0.000314 0.001136 0.000288 0.000263 0.000041 0.000154 0.000081 0.000174 0.000040 0.000499 0.000609 0.000114 0.000044 0.000629 0.001114 0.000054 0.000394 0.000448 0.000579 0.000192 0.000136 0.000329</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="41">0.004655 0.008120 -0.047455 -0.005705 0.009485 0.027110 0.008914 0.029085 0.006306 0.007853 -0.004175 -0.002931 -0.039878 0.020166 0.022574 -0.031741 0.008474 -0.003466 0.011068 -0.000042 0.033724 0.027221 -0.028408 0.009148 0.017200 -0.018015 -0.015482 0.017151 0.002265 0.002355 -0.040910 0.000346 -0.002308 -0.039454 0.012499 -0.005244 0.069478 0.002387 -0.000403 -0.007154 0.007194 0.000840 -0.006510 -0.003407 -0.000305 -0.001156 0.002713 -0.000141 -0.014316 0.016749 -0.000501 0.011429 -0.003699 0.009196 0.003265 0.014757 0.004986 -0.017496 0.000496 0.002853 0.024493 0.023111 0.001302 0.012473 0.006905 0.009212 0.014478 -0.007213 0.001011 -0.000105 -0.006353 0.000770 -0.004076 0.011683 0.000720 -0.006093 -0.005456 0.003766 -0.011002 0.007284 -0.000466 -0.006112 -0.001496 -0.000073 0.004295 -0.000961 -0.021900 0.018634 0.016156 0.001033 -0.010583 -0.000634 -0.001110 0.003762 -0.005420 -0.000360 0.005118 0.024540 -0.000514 0.030583 0.008763 0.010074 -0.005374 -0.002216 -0.004458 -0.005561 -0.003981 -0.018639 -0.013684 -0.010287 -0.012457 -0.000228 0.000134 -0.024056 0.010590 0.008916 -0.000659 -0.009642 0.004397 0.004916 -0.001441 -0.015311 0.009636</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="309">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="309">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
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-0.138118 0.030675 0.271998 -0.015367 0.001620 0.002273 -0.005659 0.005121 -0.000547 0.003625 0.006335 0.008628 -0.033552 -0.015742 -0.036739 0.002145 -0.000899 -0.027151 -0.005877 -0.066988 -0.079038 0.395481 -0.025308 0.014949 -0.057012 0.000234 0.003202 -0.001191 -0.005794 -0.004889 0.012670 -0.000274 0.000407 -0.000028 -0.001007 -0.003235 -0.000932 -0.092077 0.235274 0.288944 0.280039 0.165922 -0.308883 -0.040103 -0.118064 0.493790 0.361093 0.130430 0.186341 -0.022537 -0.184782 0.007040 0.000533 -0.000156 -0.001467 0.001868 -0.000470 0.000985 -0.006312 -0.009745 0.039835 -0.017205 -0.049850 -0.004494 0.008223 0.029369 0.009197 0.080563 0.094513 -0.468725 0.018822 0.002141 0.029461 -0.003096 0.002122 0.002323 0.022656 0.017405 -0.040709 0.000754 0.001462 -0.001678 -0.003890 -0.008722 -0.001452 -0.140429 0.350379 0.429833 0.335003 0.195699 -0.372918 0.020195 0.058656 -0.236350 -0.236954 -0.083288 -0.124160 0.000221 -0.002586 0.006425 -0.004409 -0.008806 0.017882 0.002663 -0.000716 0.001131 0.003449 0.006770 -0.012621 0.001523 0.004440 -0.000304 -0.006433 -0.052790 -0.003609 -0.026133 -0.029133 0.150232 0.046158 0.080210 0.003707 -0.001847 -0.002064 0.004204 0.025678 0.018233 -0.045902 0.000709 0.001476 -0.000965 -0.007389 -0.014219 -0.001083 0.009718 -0.028552 -0.035996 -0.034777 -0.019861 0.037250 -0.002484 -0.022394 0.152446 -0.483232 -0.160911 -0.266904 -0.068686 -0.768819 0.072877 -0.003107 -0.004272 0.011232 0.001171 0.000399 0.000708 -0.000098 0.001153 0.004518 -0.004185 -0.002673 0.006733 -0.004666 -0.023109 -0.000041 0.008841 0.006509 -0.042965 0.003578 0.005069 0.001468 0.034103 0.025691 -0.062343 -0.397053 -0.286463 0.708189 -0.021186 -0.034269 0.024983 0.156787 0.303298 0.026328 0.005910 -0.019033 -0.027968 0.044075 0.023061 -0.044577 0.000572 0.001335 -0.001995 -0.040520 -0.013474 -0.021411 -0.004149 -0.048350 0.004758 0.085754 0.125948 -0.311823 -0.001069 -0.009802 0.005118 -0.000297 -0.001212 -0.001701 0.002598 0.000304 -0.005807 0.004578 0.018333 0.001084 -0.004135 -0.000236 0.012555 -0.000601 -0.000738 -0.000543 -0.019196 -0.015074 0.035472 0.230470 0.158428 -0.401781 -0.031583 -0.061599 0.045302 0.257159 0.510089 0.046644 -0.009244 0.028347 0.035608 -0.025893 -0.011355 0.026284 -0.000046 -0.001100 0.003309 0.007756 0.002637 0.003904 0.000407 0.007802 -0.000759 0.164273 0.226758 -0.581857 -0.040508 -0.006477 -0.011524 -0.000674 -0.000954 0.005129 -0.050504 0.016030 0.084232 0.001338 0.005024 -0.000956 0.008293 0.010894 -0.059470 0.000693 0.000336 0.000738 -0.003739 -0.003097 0.007054 0.043352 0.036123 -0.079069 -0.000161 -0.001477 0.000735 0.004691 0.009415 0.000053 0.166883 -0.442823 -0.532660 0.428879 0.256675 -0.467759 0.002359 0.000920 -0.008271 -0.010357 -0.003371 -0.005262 0.000447 -0.003990 0.000010 0.003953 0.002144 -0.012058 -0.001802 -0.000162 -0.000975</matrix>
                  </module>
               </property>
               <property dictRef="cc:irspectrum">
                  <module cmlx:templateRef="irspectrum">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="42">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="42">82.93 172.02 209.00 242.60 304.75 396.56 438.98 583.14 762.92 836.53 961.09 965.84 984.33 1022.47 1035.91 1095.18 1134.52 1208.23 1238.66 1275.78 1309.63 1342.82 1398.29 1432.50 1438.34 1459.87 1471.99 1497.10 1504.71 1506.85 1576.67 2972.07 3037.70 3079.60 3131.39 3150.42 3162.48 3166.22 3173.43 3177.50 3192.93 3254.42</array>
                     <array dataType="xsd:double" dictRef="o:t2" size="42">0.001970 0.007742 0.000410 0.000026 0.005137 0.000816 0.000360 0.007771 0.000380 0.003186 0.000475 0.000092 0.000987 0.000827 0.000263 0.001479 0.000075 0.000851 0.000029 0.000320 0.000209 0.000189 0.000817 0.001187 0.000178 0.000266 0.000910 0.000533 0.000068 0.000728 0.001019 0.000578 0.000607 0.000030 0.000058 0.000106 0.000015 0.000060 0.000022 0.000030 0.000034 0.000064</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="42">0.016579 -0.027177 0.030933 0.068747 -0.052512 0.016055 -0.017917 -0.007677 0.005527 -0.000195 0.003163 0.004053 0.058852 -0.037678 0.015946 0.028046 0.000221 0.005463 -0.013745 0.011013 -0.007071 -0.044092 0.072473 -0.023973 0.013837 0.001514 -0.013645 0.046375 -0.027606 0.016541 0.002367 -0.021444 -0.003154 0.005063 0.008052 -0.001162 -0.022912 0.019701 -0.008569 -0.022137 0.018205 -0.002281 -0.011290 0.008633 -0.007790 0.031989 -0.021332 -0.000582 -0.005539 0.003921 -0.005422 -0.023768 0.010893 -0.012941 -0.000853 -0.001550 0.005102 -0.006160 0.016762 0.001111 -0.012516 0.005002 -0.005201 -0.008927 0.005195 -0.009052 -0.019731 0.016558 0.012385 -0.012858 0.028648 -0.014183 -0.002075 0.000546 0.013170 0.012432 -0.004316 -0.009659 0.025441 0.012690 0.010095 -0.013656 -0.018560 -0.001324 -0.000933 -0.005388 0.006133 -0.006697 -0.003750 0.025870 -0.016740 0.026951 0.003555 0.022746 -0.005842 0.005186 -0.019345 0.015236 0.000513 -0.002274 0.001729 0.004688 -0.007279 0.000193 -0.002298 0.004400 -0.005209 0.007700 0.003184 0.001947 -0.001103 0.001321 0.007550 0.000878 0.000945 0.004609 -0.000505 0.000658 -0.002913 0.004583 -0.000098 0.005129 -0.002731 0.001900 -0.000880 -0.007718</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-6.900736"
                        y3="0.9177"
                        z3="-0.441814"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-5.507641"
                        y3="1.4068"
                        z3="0.267292"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-7.083392"
                        y3="-0.173263"
                        z3="-0.410232"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-6.733177"
                        y3="1.118252"
                        z3="-1.498627"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-8.088929"
                        y3="1.617126"
                        z3="0.201904"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.416543"
                        y3="0.029178"
                        z3="0.552317"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-5.917547"
                        y3="-0.331908"
                        z3="1.448636"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.636077"
                        y3="-0.937278"
                        z3="-0.239619"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-5.121117"
                        y3="-1.909958"
                        z3="-0.316169"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.752656"
                        y3="2.077959"
                        z3="1.081835"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-4.822247"
                        y3="1.811999"
                        z3="-0.468217"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-8.1685"
                        y3="1.366272"
                        z3="1.261082"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-9.007819"
                        y3="1.298867"
                        z3="-0.290884"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-7.993667"
                        y3="2.698234"
                        z3="0.106295"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.351839"
                        y3="-0.549914"
                        z3="-1.217035"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.715622"
                        y3="-1.087586"
                        z3="0.344246"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C5H11">
                  <atomArray count="5 11" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">60.0535</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H11/c1-3-5-4-2/h3H,4-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,1,2/CRV:3.3/rA:16nCCHHCC3HCHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s2;s2;s5;s5;s5;s8;s8;/rC:-6.9007,.9177,-.4418;-5.5076,1.4068,.2673;-7.0834,-.1733,-.4102;-6.7332,1.1183,-1.4986;-8.0889,1.6171,.2019;-5.4165,.0292,.5523;-5.9175,-.3319,1.4486;-4.6361,-.9373,-.2396;-5.1211,-1.91,-.3162;-5.7527,2.078,1.0818;-4.8222,1.812,-.4682;-8.1685,1.3663,1.2611;-9.0078,1.2989,-.2909;-7.9937,2.6982,.1063;-4.3518,-.5499,-1.217;-3.7156,-1.0876,.3442;</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">-196.96382592</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">177.22478821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-374.18861413</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-605.67631631</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">231.48770218</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-392.83491928</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">195.87109336</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00557884</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">19.999995794960</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">19.999995794960</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">39.999991589921</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-19.363209622278</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-1.572477383798</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-20.935687006076</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019418623</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">71.14</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-196.83028976</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-196.82934555</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.00654316</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01231295</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01838903</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.03724515</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-196.82934555</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.03724515</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-196.86659071</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.11665384</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019431318</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019349970</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019312936</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019280519</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019284329</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019293567</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019283951</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019287084</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019289150</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019285770</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019287699</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019278999</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019274250</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019272512</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019276682</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019292751</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019305603</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019309948</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019310045</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019306767</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019304867</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019199243</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019108960</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019034879</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019036141</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019048407</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.018964785</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.018887902</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.018839014</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.018809452</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.018868929</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019051420</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019391566</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019628712</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019630295</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019585973</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019548741</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019534522</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019561573</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019606488</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019699708</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019825233</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019815082</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019836697</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019836540</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019849777</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019842497</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019843370</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019843556</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019842944</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019842233</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019841632</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019835100</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019863519</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019883770</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019882884</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019873692</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019873396</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019876221</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.019893422</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020035798</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020142889</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020186661</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020189437</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020222645</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020243051</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020291965</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020328074</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020354485</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020349477</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020343035</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020314064</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020271968</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020279532</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020264348</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020294612</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020307909</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020305632</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020308772</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020311223</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020310998</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020309031</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020307889</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020307813</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="309">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="309">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="309"
                            units="nonsi:electronvolt">-287.8736 -286.1154 -285.7792 -284.9813 -284.1086 -33.0156 -29.7586 -28.0815 -25.4255 -25.1857 -22.2220 -21.3937 -20.2358 -20.1173 -19.4724 -19.0216 -18.6209 -18.1378 -17.4843 -17.0977 -4.8444 -1.5536 -1.0330 -0.8724 -0.6319 0.1678 0.2496 0.6243 0.9369 1.1127 1.2514 1.5891 1.8623 2.2932 2.9178 3.0914 3.3555 3.6067 4.3192 4.4910 4.6031 4.8958 5.5548 6.0744 6.5675 7.1874 7.4025 8.2236 8.3282 8.7430 9.0144 9.2344 9.4110 9.6317 9.7220 9.7948 10.1005 10.2556 10.7220 11.0676 11.2207 11.5921 11.6658 12.7229 13.4355 13.8386 14.3388 15.6721 16.6588 17.2374 18.7225 19.0262 19.5319 20.3216 20.4515 20.9781 21.9383 22.1614 22.4019 23.0897 23.3253 23.6010 24.1863 24.2561 24.5150 24.8130 25.1500 25.4538 26.0272 26.3017 26.5973 27.3790 28.1592 28.4661 28.6835 29.4638 29.9082 30.5213 30.9608 31.5111 31.7693 32.6196 33.6599 33.8347 34.4664 34.8774 35.4916 35.9769 36.1134 36.3188 36.6028 36.9904 37.2130 37.4526 37.6869 38.0605 38.1929 38.4428 38.9589 39.4543 39.4897 40.0468 40.2632 41.0538 41.9385 42.6042 43.4532 43.9621 44.2491 46.4078 47.7417 50.2690 50.3584 52.2682 52.8282 53.9730 54.8219 55.2758 58.2531 59.3562 61.2382 62.5293 63.6529 64.2873 65.0509 65.7819 66.5007 66.6607 67.4374 67.5447 67.6986 68.3006 68.8289 69.7006 70.3745 71.3853 72.2655 73.1429 73.3651 73.8158 74.2857 74.5840 75.1053 75.3546 76.1864 76.4178 76.9116 77.8273 77.8977 78.7298 79.0783 79.2170 79.4426 80.0969 80.8340 81.2094 81.7357 82.0783 82.8742 83.0840 83.1706 83.5435 84.1424 84.8226 85.5955 85.8190 86.6903 86.9805 87.3758 88.0886 88.6708 89.1494 89.3392 90.1770 90.8688 91.3924 92.0200 92.3968 93.0307 93.8627 94.2472 94.5847 95.4351 95.7736 95.9977 96.5073 97.3853 97.9997 98.4018 98.5798 99.5938 100.0201 100.4124 100.5691 101.5213 102.0692 102.4612 103.4178 103.4467 103.8421 104.3788 104.7443 105.2464 105.4312 106.1394 106.1922 106.8687 107.0662 107.7609 108.3099 108.6927 109.1683 109.4593 109.8655 110.1614 110.2877 110.4826 111.0202 111.8496 112.0265 112.4704 112.8716 113.7175 114.1855 115.0402 115.6424 115.9153 116.8296 117.3735 117.9434 118.3400 118.7623 119.9898 120.2862 120.8784 121.8238 122.1222 123.3497 124.1079 124.6206 124.9178 125.2906 125.6146 126.9035 127.2076 128.6092 129.7032 129.9704 130.6921 131.1255 133.0150 133.2745 133.8805 135.0422 135.3416 136.5247 137.7534 138.2506 139.8087 141.2462 141.4230 142.0672 142.6766 143.6009 143.6895 143.8638 144.1290 144.6910 145.4530 145.9510 146.2456 147.6375 147.8643 148.6206 149.3268 149.5455 150.9995 151.8343 151.9677 153.0415 153.6042 154.6013 155.1981 160.1366 624.9839 633.0460 635.1258 641.7538 643.4064</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="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C H H C C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="16">-0.084956 -0.100432 0.131488 0.145135 -0.240902 0.076576 0.209583 -0.213365 0.140390 0.150464 0.152215 0.100326 0.130725 0.123318 0.122175 0.157261</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C H H C C H C H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="16">0.091832 0.087366 0.061990 0.049574 0.044978 0.190957 0.062899 0.067002 0.044058 0.050638 0.046441 0.026062 0.034052 0.030096 0.041788 0.070267</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C H H C C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="16">6.0850 6.1004 0.8685 0.8549 6.2409 5.9234 0.7904 6.2134 0.8596 0.8495 0.8478 0.8997 0.8693 0.8767 0.8778 0.8427</array>
                     <array dataType="xsd:double" dictRef="o:za" size="16">6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="16">-0.0850 -0.1004 0.1315 0.1451 -0.2409 0.0766 0.2096 -0.2134 0.1404 0.1505 0.1522 0.1003 0.1307 0.1233 0.1222 0.1573</array>
                     <array dataType="xsd:double" dictRef="o:va" size="16">3.8905 3.8684 0.9944 1.0035 3.9551 3.6156 0.9686 3.9541 1.0005 1.0130 1.0069 0.9988 0.9991 0.9956 1.0035 0.9919</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="16">3.8905 3.8684 0.9944 1.0035 3.9551 3.6156 0.9686 3.9541 1.0005 1.0130 1.0069 0.9988 0.9991 0.9956 1.0035 0.9919</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="16">-0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="16">0.7014 0.8882 0.9592 0.9656 0.3480 1.1155 0.9914 0.9947 0.9721 0.9764 0.9844 0.9474 1.0380 0.9658 0.9798 0.9199</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="16">0 1 0 2 0 3 0 4 0 5 1 5 1 9 1 10 4 11 4 12 4 13 5 6 5 7 7 8 7 14 7 15</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020307835</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-197.034829843682</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-1.15447 1.58331 0.42884 -0.28099 -0.10357 -0.38456 -0.56011 0.65772 0.09762</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.58423</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.48499</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">265.85427 -282.28248 -16.42820 172.08874 -189.63225 -17.54351 47.15221 -67.58644 -20.43423 -144.26788 141.01930 -3.24858 -4.51202 4.63147 0.11946 13.66900 -13.92817 -0.25917</array>
               </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">71.14</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-197.03482984</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.14896571</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00409559</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">-196.87893600</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.00692813</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.14896571</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.15589384</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-196.87893600</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-196.87799179</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.00689808</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01225232</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01838903</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.03753944</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
