<?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">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <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="-2.42912596" y3="-1.60970098" z3="3.25414606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.58589506" y3="-0.68381901" z3="3.83467804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.97097501" y3="-1.50425931" z3="2.29650193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35124283" y3="-1.6724837" z3="3.02591618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.89504629" y3="-2.84342508" z3="4.02391698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.35500943" y3="-2.89594219" z3="4.98653235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.60743216" y3="-3.75259656" z3="3.46634971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.40332692" y3="-2.90339749" z3="4.28590947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.62961034" y3="-3.81155744" z3="4.87007457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.94445251" y3="-2.99697724" z3="3.32659916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.97475245" y3="-1.68996119" z3="5.03867271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.04453326" y3="-1.87556782" z3="5.24631306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.90356175" y3="-0.77985651" z3="4.42153104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.27654317" y3="-1.47330546" z3="6.35266557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.46981716" y3="-0.22563709" z3="7.63386871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74494933" y3="-0.64901925" z3="8.61546032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19423026" y3="0.82999748" z3="7.81061713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2532744" y3="-0.97400024" z3="7.07852498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.04580103" y3="-0.61580974" z3="6.05370498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.50904123" y3="-2.0463866" z3="6.99076121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00686539" y3="-0.82249256" z3="7.94909337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.26775545" y3="-1.07775708" z3="8.99309456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30305283" y3="0.24093506" z3="7.96106274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17574452" y3="-1.69024945" z3="7.50878016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.88705111" y3="-2.75594719" z3="7.57888975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.00317014" y3="-1.55008196" z3="8.22766966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.68341906" y3="-1.39565847" z3="6.0978038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.94191112" y3="-0.32701934" z3="5.98379504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.58790175" y3="-1.9856923" z3="5.87054651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.92876665" y3="-1.64103013" z3="5.33018222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38886129" y3="-2.42039529" z3="7.22942568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69411998" y3="-1.89582207" z3="8.16387488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.65332202" y3="-0.27227337" z3="6.69193629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.66088487" y3="0.48714545" z3="5.90178094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.84686603" y3="4.00725067" z3="8.07382192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78424915" y3="4.19172634" z3="8.62795159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.76248918" y3="4.77742219" z3="7.28839993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.00899381" y3="4.1519523" z3="8.7787401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82394809" y3="2.60200016" z3="7.47703008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66705159" y3="2.48632672" z3="6.76992946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90266297" y3="2.47808143" z3="6.88186396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.89960077" y3="1.51113293" z3="8.54097274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.72170625" y3="1.74732133" z3="9.24634496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.98415613" y3="1.47533455" z3="9.154962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.22837936" y3="0.11305386" z3="8.05992598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.12164433" y3="-0.85013369" z3="8.87960507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.05632402" y3="0.08791263" z3="7.31512433">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.4291,-1.6097,3.2541;-2.5859,-.6838,3.8347;-2.971,-1.5043,2.2965;-1.3512,-1.6725,3.0259;-2.895,-2.8434,4.0239;-2.355,-2.8959,4.9865;-2.6074,-3.7526,3.4663;-4.4033,-2.9034,4.2859;-4.6296,-3.8116,4.8701;-4.9445,-2.997,3.3266;-4.9748,-1.69,5.0387;-6.0445,-1.8756,5.2463;-4.9036,-.7799,4.4215;-4.2765,-1.4733,6.3527;-2.4698,-.2256,7.6339;-2.7449,-.649,8.6155;-2.1942,.83,7.8106;-1.2533,-.974,7.0785;-1.0458,-.6158,6.0537;-1.509,-2.0464,6.9908;-.0069,-.8225,7.9491;-.2678,-1.0778,8.9931;.3031,.2409,7.9611;1.1757,-1.6902,7.5088;.8871,-2.7559,7.5789;2.0032,-1.5501,8.2277;1.6834,-1.3957,6.0978;1.9419,-.327,5.9838;2.5879,-1.9857,5.8705;.9288,-1.641,5.3302;-4.3889,-2.4204,7.2294;-4.6941,-1.8958,8.1639;-3.6533,-.2723,6.6919;-3.6609,.4871,5.9018;-4.8469,4.0073,8.0738;-5.7842,4.1917,8.628;-4.7625,4.7774,7.2884;-4.009,4.152,8.7787;-4.8239,2.602,7.477;-5.6671,2.4863,6.7699;-3.9027,2.4781,6.8819;-4.8996,1.5111,8.541;-5.7217,1.7473,9.2463;-3.9842,1.4753,9.155;-5.2284,.1131,8.0599;-5.1216,-.8501,8.8796;-6.0563,.0879,7.3151;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.266959024730</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">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a42" x3="3.21833712" y3="-0.88182485" z3="0.16302544">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a46" x3="2.15680974" y3="0.20751683" z3="2.01398453">
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                        </atom>
                        <atom elementType="H" id="a47" x3="2.79775363" y3="1.27235635" z3="0.38411805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
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</formula>
</molecule>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a3" x3="-2.23044918" y3="2.85715402" z3="-2.68940657">
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                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2423525" y3="1.44435723" z3="-2.28451911">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a8" x3="-1.24437495" y3="3.3443019" z3="-0.08992459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.38133634" y3="3.59733216" z3="0.97516921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25702071" y3="4.29754743" z3="-0.64940059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.14640447" y3="2.71015901" z3="-0.26081253">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
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</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">-739.266959024730</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429731142853</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.837227881877</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">0.447658976283</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451435714560</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.815523310170</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">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053924319</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">0.000119708316</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379542993138</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.887416031592</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">-739.266959024730</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429731142853</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.837227881877</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">0.447658976283</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451435714560</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.815523310170</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">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053924319</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">0.000119708316</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379542993138</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.887416031592</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.42912596" y3="-1.60970098" z3="3.25414606">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-2.58589506" y3="-0.68381901" z3="3.83467804">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.97097501" y3="-1.50425931" z3="2.29650193">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.35124283" y3="-1.6724837" z3="3.02591618">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-2.89504629" y3="-2.84342508" z3="4.02391698">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-2.35500943" y3="-2.89594219" z3="4.98653235">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.60743216" y3="-3.75259656" z3="3.46634971">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.40332692" y3="-2.90339749" z3="4.28590947">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.62961034" y3="-3.81155744" z3="4.87007457">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-4.94445251" y3="-2.99697724" z3="3.32659916">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.97475245" y3="-1.68996119" z3="5.03867271">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-6.04453326" y3="-1.87556782" z3="5.24631306">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.90356175" y3="-0.77985651" z3="4.42153104">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-4.27654317" y3="-1.47330546" z3="6.35266557">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.46981716" y3="-0.22563709" z3="7.63386871">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.74494933" y3="-0.64901925" z3="8.61546032">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.19423026" y3="0.82999748" z3="7.81061713">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.2532744" y3="-0.97400024" z3="7.07852498">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.04580103" y3="-0.61580974" z3="6.05370498">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-1.50904123" y3="-2.0463866" z3="6.99076121">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.00686539" y3="-0.82249256" z3="7.94909337">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.26775545" y3="-1.07775708" z3="8.99309456">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="0.30305283" y3="0.24093506" z3="7.96106274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="1.17574452" y3="-1.69024945" z3="7.50878016">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.88705111" y3="-2.75594719" z3="7.57888975">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="2.00317014" y3="-1.55008196" z3="8.22766966">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.68341906" y3="-1.39565847" z3="6.0978038">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.94191112" y3="-0.32701934" z3="5.98379504">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="2.58790175" y3="-1.9856923" z3="5.87054651">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="0.92876665" y3="-1.64103013" z3="5.33018222">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-4.38886129" y3="-2.42039529" z3="7.22942568">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a32" x3="-4.69411998" y3="-1.89582207" z3="8.16387488">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a33" x3="-3.65332202" y3="-0.27227337" z3="6.69193629">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a34" x3="-3.66088487" y3="0.48714545" z3="5.90178094">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a35" x3="-4.84686603" y3="4.00725067" z3="8.07382192">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-5.78424915" y3="4.19172634" z3="8.62795159">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-4.76248918" y3="4.77742219" z3="7.28839993">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a38" x3="-4.00899381" y3="4.1519523" z3="8.7787401">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a39" x3="-4.82394809" y3="2.60200016" z3="7.47703008">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-5.66705159" y3="2.48632672" z3="6.76992946">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a41" x3="-3.90266297" y3="2.47808143" z3="6.88186396">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a42" x3="-4.89960077" y3="1.51113293" z3="8.54097274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.72170625" y3="1.74732133" z3="9.24634496">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a44" x3="-3.98415613" y3="1.47533455" z3="9.154962">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a45" x3="-5.22837936" y3="0.11305386" z3="8.05992598">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a46" x3="-5.12164433" y3="-0.85013369" z3="8.87960507">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a47" x3="-6.05632402" y3="0.08791263" z3="7.31512433">
                     <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 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C15H30O2">
                  <atomArray count="15 30 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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      </module>
   </module>
</module>
