<?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:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.80931634" y3="-1.60530512" z3="3.38996944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.89225188" y3="-2.05304172" z3="2.38206412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.7818106" y3="-1.6956776" z3="3.90507015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08125873" y3="-2.20446273" z3="3.96483674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.3680517" y3="-0.14550234" z3="3.3061258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.05249198" y3="0.39866538" z3="2.62632665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.3644518" y3="-0.08816174" z3="2.83932883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.33951486" y3="0.5986014" z3="4.64705914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.93648904" y3="1.61169918" z3="4.4599939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.62189857" y3="0.10936098" z3="5.33001111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.71068844" y3="0.72448789" z3="5.33634672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.50340091" y3="0.7665564" z3="4.56797802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.75819152" y3="1.66498238" z3="5.91729789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07771645" y3="-0.39184643" z3="6.31417003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.71955401" y3="-1.35530445" z3="8.64358183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44716976" y3="-2.08211707" z3="8.2378993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.1699951" y3="-0.95765349" z3="9.57850325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.43664084" y3="-2.10261204" z3="9.05796291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57595704" y3="-2.50582151" z3="10.0802175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59845559" y3="-1.3833362" z3="9.1370751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03816846" y3="-3.28481687" z3="8.16647724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.87606094" y3="-4.00768336" z3="8.16236643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17841757" y3="-3.81004224" z3="8.63211886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68464531" y3="-2.94871209" z3="6.71665241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.55361681" y3="-2.46628688" z3="6.23904318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.51433933" y3="-3.8950926" z3="6.16788092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.55251625" y3="-2.06585633" z3="6.57692669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.38988127" y3="-1.07719814" z3="7.03827469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.43226214" y3="-2.52923291" z3="7.06421662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80461297" y3="-1.89513495" z3="5.51528179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86100003" y3="-1.29643287" z3="5.96599499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58295688" y3="-0.22854135" z3="7.64560843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.69216953" y3="0.40653653" z3="7.74608691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1039669" y3="1.41379897" z3="6.06831648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.19398208" y3="1.98184417" z3="5.82261052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.96681613" y3="1.88726687" z3="5.56107982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.9765545" y3="0.38984095" z3="5.67366987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29179913" y3="1.39728577" z3="7.5841242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29040826" y3="2.43718784" z3="7.95908613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.28511081" y3="0.96771329" z3="7.82472865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22824363" y3="0.59480219" z3="8.33745444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1827904" y3="-0.42299513" z3="7.91089848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55098441" y3="0.48080459" z3="9.3913525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.82675906" y3="1.2685148" z3="8.35120154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64795272" y3="2.35988535" z3="7.77051808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32119339" y3="1.10948942" z3="9.34409992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8093,-1.6053,3.39;-1.8923,-2.053,2.3821;-2.7818,-1.6957,3.9051;-1.0813,-2.2045,3.9648;-1.3681,-.1455,3.3061;-2.0525,.3987,2.6263;-.3645,-.0882,2.8393;-1.3395,.5986,4.6471;-.9365,1.6117,4.46;-.6219,.1094,5.33;-2.7107,.7245,5.3363;-3.5034,.7666,4.568;-2.7582,1.665,5.9173;-3.0777,-.3918,6.3142;-2.7196,-1.3553,8.6436;-3.4472,-2.0821,8.2379;-3.17,-.9577,9.5785;-1.4366,-2.1026,9.058;-1.576,-2.5058,10.0802;-.5985,-1.3833,9.1371;-1.0382,-3.2848,8.1665;-1.8761,-4.0077,8.1624;-.1784,-3.81,8.6321;-.6846,-2.9487,6.7167;-1.5536,-2.4663,6.239;-.5143,-3.8951,6.1679;.5525,-2.0659,6.5769;.3899,-1.0772,7.0383;1.4323,-2.5292,7.0642;.8046,-1.8951,5.5153;-3.861,-1.2964,5.966;-2.583,-.2285,7.6456;-1.6922,.4065,7.7461;-6.104,1.4138,6.0683;-5.194,1.9818,5.8226;-6.9668,1.8873,5.5611;-5.9766,.3898,5.6737;-6.2918,1.3973,7.5841;-6.2904,2.4372,7.9591;-7.2851,.9677,7.8247;-5.2282,.5948,8.3375;-5.1828,-.423,7.9109;-5.551,.4808,9.3914;-3.8268,1.2685,8.3512;-3.648,2.3599,7.7705;-3.3212,1.1095,9.3441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721946515579</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000238766113 0.000051026591 0.003887160968 0.000910943491</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001884689561 0.001256459707</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013949341 0.000198082 0.000428360 0.000530830 0.000701605 0.000841730 0.001040162 0.001300834 0.001508768 0.001710416 0.002286982 0.002609294 0.003248854 0.003743956 0.005059177 0.005392946 0.005696068 0.006973133 0.008256016 0.008750932 0.009311440 0.010348658 0.012648763 0.014724153 0.015528517 0.018172404 0.019214404 0.026010483 0.027010095 0.032008453 0.032395949 0.033633753 0.034255941 0.043548370 0.044341864 0.045151163 0.047516802 0.049429005 0.050127666 0.050436761 0.050764936 0.051931772 0.053381402 0.053853657 0.054157248 0.056189834 0.057403840 0.057706820 0.058383882 0.064700653 0.069871848 0.071000368 0.072111165 0.073196996 0.074667180 0.077248727 0.078334117 0.081853962 0.088718548 0.088901138 0.091799218 0.097596484 0.098830015 0.101273323 0.103950113 0.106269644 0.109707674 0.113071891 0.114487850 0.116197031 0.117981985 0.132585045 0.137761247 0.138161767 0.149218383 0.157789197 0.167585141 0.169715433 0.170696454 0.176411596 0.177531659 0.181210738 0.186260830 0.203504880 0.210807380 0.212936633 0.218152831 0.232705996 0.248790877 0.253414027 0.309959115 0.321897305 0.350458750 0.370219804 0.406266044 0.452530688 0.492136784 0.503831709 0.557642659 0.597585264 0.635692368 0.639422270 0.676772480 0.727642119 0.735997504 0.746844476 0.752380369 0.768227974 0.769844838 0.779306487 0.781957480 0.784137353 0.788370637 0.799184703 0.805754900 0.816457597 0.821886631 0.835881703 0.839334233 0.843940139 0.857881209 0.871417095 0.885406310 0.889465401 0.895542693 0.904806004 0.909532837 0.918527139 0.923270471 0.983412469 1.340455648 1.425467465</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.80753584" y3="-1.60519754" z3="3.39029739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.89019668" y3="-2.05320983" z3="2.38252535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.77992229" y3="-1.69609273" z3="3.90545833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.07904877" y3="-2.20373637" z3="3.9652286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36727955" y3="-0.14511769" z3="3.30612017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.05190449" y3="0.39837471" z3="2.62599869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.36362764" y3="-0.08720951" z3="2.83958896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.33966711" y3="0.59938333" z3="4.64679987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.93760524" y3="1.6128137" z3="4.45951362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.62171351" y3="0.11100911" z3="5.32999848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.71104476" y3="0.7241083" z3="5.33572843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.5035094" y3="0.76563321" z3="4.56713324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.75943706" y3="1.66450418" z3="5.91680715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07766692" y3="-0.39248065" z3="6.31344467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.71949949" y3="-1.35582256" z3="8.64290444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44727411" y3="-2.08247419" z3="8.23722603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17008195" y3="-0.9577078" z3="9.57757555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.43704885" y3="-2.10349448" z3="9.05797594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57708132" y3="-2.50687369" z3="10.08006994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59876584" y3="-1.38441883" z3="9.13773027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03829109" y3="-3.28556419" z3="8.16647333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.87608308" y3="-4.00852766" z3="8.1621364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17856681" y3="-3.81073256" z3="8.63221888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68460996" y3="-2.94924345" z3="6.71675726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.55373481" y3="-2.46725566" z3="6.23899714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.5136733" y3="-3.89552433" z3="6.16800836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.55206794" y3="-2.06569676" z3="6.57733981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.38866888" y3="-1.07714129" z3="7.03861354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.43196367" y3="-2.52854777" z3="7.06485542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80433411" y3="-1.89483302" z3="5.51576721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86122316" y3="-1.29697226" z3="5.96535562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58212459" y3="-0.22958168" z3="7.64450833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.69166198" y3="0.4056354" z3="7.74507844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10580082" y3="1.4134602" z3="6.06913398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.1953883" y3="1.97994577" z3="5.82177153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.96850585" y3="1.88779666" z3="5.5625628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98044166" y3="0.38909136" z3="5.67519331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29184263" y3="1.39834726" z3="7.58510952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28940792" y3="2.43846705" z3="7.95913151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.28503717" y3="0.96962334" z3="7.8272017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22794999" y3="0.59587518" z3="8.33787145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18276121" y3="-0.42192309" z3="7.91154638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5498584" y3="0.48197742" z3="9.39199635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.82665352" y3="1.26938825" z3="8.35057989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64767914" y3="2.36012155" z3="7.76894129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31979719" y3="1.11027984" z3="9.34261368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8075,-1.6052,3.3903;-1.8902,-2.0532,2.3825;-2.7799,-1.6961,3.9055;-1.079,-2.2037,3.9652;-1.3673,-.1451,3.3061;-2.0519,.3984,2.626;-.3636,-.0872,2.8396;-1.3397,.5994,4.6468;-.9376,1.6128,4.4595;-.6217,.111,5.33;-2.711,.7241,5.3357;-3.5035,.7656,4.5671;-2.7594,1.6645,5.9168;-3.0777,-.3925,6.3134;-2.7195,-1.3558,8.6429;-3.4473,-2.0825,8.2372;-3.1701,-.9577,9.5776;-1.437,-2.1035,9.058;-1.5771,-2.5069,10.0801;-.5988,-1.3844,9.1377;-1.0383,-3.2856,8.1665;-1.8761,-4.0085,8.1621;-.1786,-3.8107,8.6322;-.6846,-2.9492,6.7168;-1.5537,-2.4673,6.239;-.5137,-3.8955,6.168;.5521,-2.0657,6.5773;.3887,-1.0771,7.0386;1.432,-2.5285,7.0649;.8043,-1.8948,5.5158;-3.8612,-1.297,5.9654;-2.5821,-.2296,7.6445;-1.6917,.4056,7.7451;-6.1058,1.4135,6.0691;-5.1954,1.9799,5.8218;-6.9685,1.8878,5.5626;-5.9804,.3891,5.6752;-6.2918,1.3983,7.5851;-6.2894,2.4385,7.9591;-7.285,.9696,7.8272;-5.2279,.5959,8.3379;-5.1828,-.4219,7.9115;-5.5499,.482,9.392;-3.8267,1.2694,8.3506;-3.6477,2.3601,7.7689;-3.3198,1.1103,9.3426;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.721946794355</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-202.88103141 36.73680612 58.90638733 67.16202395 76.62396522 80.67331236 85.85668129 96.04126607 115.99844577 125.52227694 138.05263764 170.55726031 178.79297440 192.58182392 235.31120811 246.93670443 260.60766318 266.85795777 290.14561530 294.95541457 302.13397299 325.05151789 334.01909870 362.94279490 374.11370439 417.97782009 441.97937884 465.45181860 502.19054392 515.76745695 594.16573996 645.83757377 744.05397105 759.72173394 769.55055700 775.32564760 799.59722142 817.52595205 829.85781237 853.67853187 874.59581132 886.69179780 910.53646436 918.78471701 939.84035547 948.56429481 966.99823829 985.60575196 1002.58489701 1028.82806387 1033.52354219 1066.32668800 1081.30520310 1090.28721031 1107.16797703 1117.29733943 1128.12546711 1132.76073045 1135.87582327 1151.76050071 1157.15783803 1172.71908509 1208.02219171 1230.10117725 1250.12400514 1273.60769112 1276.44374470 1280.13541832 1301.14541194 1309.04269651 1319.38867499 1341.56627467 1367.83694971 1370.42228777 1378.38024545 1383.03928446 1384.38168818 1391.16679848 1394.12505506 1397.37397096 1403.31149810 1419.10490685 1420.86618020 1429.79476364 1438.25163900 1462.62898111 1471.50599138 1473.42931819 1477.62761446 1480.84089330 1483.43453574 1486.69520422 1488.91340277 1489.71258723 1494.46601222 1501.75281101 1501.81626651 1504.78231618 1510.66084216 1518.50761657 1521.71361952 1627.64330214 1694.18552837 2794.89790702 2959.52691150 2989.92601220 2998.77712962 3002.34109390 3011.30455709 3013.65071348 3014.59737581 3019.88982375 3021.18026161 3022.62896596 3027.75343268 3031.73776683 3047.70020453 3049.22440242 3061.11965104 3070.05163644 3072.97399549 3089.83220711 3092.39520743 3094.04493169 3098.42183574 3105.42626446 3108.74138239 3126.48999995 3131.14014672 3132.86596216 3135.39074789 3163.59334435</array>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-1.89320573" y3="2.02946321" z3="-1.4089997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:2.1604,-2.7292,1.0433;2.5785,-3.5424,1.6655;1.3565,-2.2228,1.6057;2.9604,-1.9855,.8808;1.6406,-3.2697,-.2873;.9298,-4.0951,-.0872;2.4783,-3.7193,-.8571;.9318,-2.2362,-1.1715;.6726,-2.7324,-2.1256;1.6345,-1.4251,-1.4339;-.3461,-1.6382,-.5548;-.8199,-2.3886,.1032;-1.0709,-1.3878,-1.3524;-.1644,-.3596,.2633;.1987,2.1593,.1843;.1596,1.9985,1.2774;-.5852,2.9132,-.0444;1.5492,2.8052,-.1832;1.4677,3.901,-.0429;1.7468,2.6608,-1.2632;2.7549,2.3416,.6428;2.544,2.5588,1.7073;3.635,2.96,.3692;3.1316,.8643,.518;2.2727,.2483,.8322;3.9476,.6479,1.2342;3.5839,.4641,-.8837;2.7667,.5843,-1.6148;4.4375,1.0834,-1.2211;3.8999,-.5937,-.9156;-.1519,-.4097,1.5086;-.1611,.8555,-.49;.1227,.7581,-1.5466;-3.5327,-1.2004,.9254;-3.1188,-1.6054,-.0103;-4.376,-1.8412,1.2481;-2.7376,-1.2457,1.6909;-3.9871,.2392,.6923;-4.6889,.262,-.1614;-4.5466,.5943,1.5809;-2.8436,1.2202,.4232;-2.1074,1.1412,1.2427;-3.2459,2.252,.4595;-2.1702,1.0329,-.9656;-2.5646,.1359,-1.7401;-1.8932,2.0295,-1.409;</scalar>
</formula>
</molecule>
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                        </atom>
                        <atom elementType="H" id="a2" x3="2.57850489" y3="-3.54241053" z3="1.66545655">
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                        </atom>
                        <atom elementType="H" id="a3" x3="1.35645648" y3="-2.22275471" z3="1.60566256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="2.960358" y3="-1.98547365" z3="0.88078815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="1.64064497" y3="-3.26971977" z3="-0.28732195">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a8" x3="0.93175381" y3="-2.23618923" z3="-1.17149061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.67257795" y3="-2.73238919" z3="-2.12563132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="1.63453915" y3="-1.42505161" z3="-1.43393226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.34608197" y3="-1.63816734" z3="-0.55475642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
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                        <bond atomRefs2="a21 a22" order="S"/>
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                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:2.1604,-2.7292,1.0433;2.5785,-3.5424,1.6655;1.3565,-2.2228,1.6057;2.9604,-1.9855,.8808;1.6406,-3.2697,-.2873;.9298,-4.0951,-.0872;2.4783,-3.7193,-.8571;.9318,-2.2362,-1.1715;.6726,-2.7324,-2.1256;1.6345,-1.4251,-1.4339;-.3461,-1.6382,-.5548;-.8199,-2.3886,.1032;-1.0709,-1.3878,-1.3524;-.1644,-.3596,.2633;.1987,2.1593,.1843;.1596,1.9985,1.2774;-.5852,2.9132,-.0444;1.5492,2.8052,-.1832;1.4677,3.901,-.0429;1.7468,2.6608,-1.2632;2.7549,2.3416,.6428;2.544,2.5588,1.7073;3.635,2.96,.3692;3.1316,.8643,.518;2.2727,.2483,.8322;3.9476,.6479,1.2342;3.5839,.4641,-.8837;2.7667,.5843,-1.6148;4.4375,1.0834,-1.2211;3.8999,-.5937,-.9156;-.1519,-.4097,1.5086;-.1611,.8555,-.49;.1227,.7581,-1.5466;-3.5327,-1.2004,.9254;-3.1188,-1.6054,-.0103;-4.376,-1.8412,1.2481;-2.7376,-1.2457,1.6909;-3.9871,.2392,.6923;-4.6889,.262,-.1614;-4.5466,.5943,1.5809;-2.8436,1.2202,.4232;-2.1074,1.1412,1.2427;-3.2459,2.252,.4595;-2.1702,1.0329,-.9656;-2.5646,.1359,-1.7401;-1.8932,2.0295,-1.409;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <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>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721946794355</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.419514161345</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.302432633010</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.436763653461</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440540391738</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.281406402617</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053022144</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000110732945</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.371598565396</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.350348228959</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <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>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721946794355</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.419514161345</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.302432633010</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.436763653461</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440540391738</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.281406402617</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053022144</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000110732945</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.371598565396</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.350348228959</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-1.80753584" y3="-1.60519754" z3="3.39029739">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-1.89019668" y3="-2.05320983" z3="2.38252535">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.77992229" y3="-1.69609273" z3="3.90545833">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.07904877" y3="-2.20373637" z3="3.9652286">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.36727955" y3="-0.14511769" z3="3.30612017">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-2.05190449" y3="0.39837471" z3="2.62599869">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-0.36362764" y3="-0.08720951" z3="2.83958896">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.33966711" y3="0.59938333" z3="4.64679987">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-0.93760524" y3="1.6128137" z3="4.45951362">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-0.62171351" y3="0.11100911" z3="5.32999848">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.71104476" y3="0.7241083" z3="5.33572843">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.5035094" y3="0.76563321" z3="4.56713324">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-2.75943706" y3="1.66450418" z3="5.91680715">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.07766692" y3="-0.39248065" z3="6.31344467">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.71949949" y3="-1.35582256" z3="8.64290444">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.44727411" y3="-2.08247419" z3="8.23722603">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-3.17008195" y3="-0.9577078" z3="9.57757555">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.43704885" y3="-2.10349448" z3="9.05797594">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.57708132" y3="-2.50687369" z3="10.08006994">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.59876584" y3="-1.38441883" z3="9.13773027">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-1.03829109" y3="-3.28556419" z3="8.16647333">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-1.87608308" y3="-4.00852766" z3="8.1621364">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.17856681" y3="-3.81073256" z3="8.63221888">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.68460996" y3="-2.94924345" z3="6.71675726">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-1.55373481" y3="-2.46725566" z3="6.23899714">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-0.5136733" y3="-3.89552433" z3="6.16800836">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.55206794" y3="-2.06569676" z3="6.57733981">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.38866888" y3="-1.07714129" z3="7.03861354">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.43196367" y3="-2.52854777" z3="7.06485542">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="0.80433411" y3="-1.89483302" z3="5.51576721">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.86122316" y3="-1.29697226" z3="5.96535562">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.58212459" y3="-0.22958168" z3="7.64450833">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.69166198" y3="0.4056354" z3="7.74507844">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.10580082" y3="1.4134602" z3="6.06913398">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a35" x3="-5.1953883" y3="1.97994577" z3="5.82177153">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-6.96850585" y3="1.88779666" z3="5.5625628">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-5.98044166" y3="0.38909136" z3="5.67519331">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.29184263" y3="1.39834726" z3="7.58510952">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a39" x3="-6.28940792" y3="2.43846705" z3="7.95913151">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a40" x3="-7.28503717" y3="0.96962334" z3="7.8272017">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.22794999" y3="0.59587518" z3="8.33787145">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a42" x3="-5.18276121" y3="-0.42192309" z3="7.91154638">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a43" x3="-5.5498584" y3="0.48197742" z3="9.39199635">
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                  <atom elementType="O" id="a45" x3="-3.64767914" y3="2.36012155" z3="7.76894129">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.31979719" y3="1.11027984" z3="9.34261368">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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