<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.3.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Dez12 (build Jun  6 2017 15:19:41) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2017-06-09T18:10:43.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">18.5</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">18.5</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">18.5</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="6.22130784"
                        xFract="0.33628691"
                        y3="9.16450558"
                        yFract="0.49537868"
                        z3="10.17365283"
                        zFract="0.54992718"/>
                  <atom elementType="C"
                        id="a2"
                        x3="7.24108334"
                        xFract="0.39140991"
                        y3="9.49288946"
                        yFract="0.51312916"
                        z3="11.06222226"
                        zFract="0.59795796"/>
                  <atom elementType="C"
                        id="a3"
                        x3="7.77428423"
                        xFract="0.42023158"
                        y3="10.79340505"
                        yFract="0.5834273"
                        z3="11.0695342"
                        zFract="0.5983532"/>
                  <atom elementType="C"
                        id="a4"
                        x3="7.2783712"
                        xFract="0.39342547"
                        y3="11.74014532"
                        yFract="0.63460245"
                        z3="10.17325304"
                        zFract="0.54990557"/>
                  <atom elementType="C"
                        id="a5"
                        x3="6.25828119"
                        xFract="0.33828547"
                        y3="11.4123997"
                        yFract="0.61688647"
                        z3="9.2724331"
                        zFract="0.5012126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.72198784"
                        xFract="0.30929664"
                        y3="10.12874001"
                        yFract="0.54749946"
                        z3="9.26865244"
                        zFract="0.50100824"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.06636904"
                        xFract="0.32791184"
                        y3="6.91435724"
                        yFract="0.37374904"
                        z3="10.9637142"
                        zFract="0.5926332"/>
                  <atom elementType="C"
                        id="a8"
                        x3="8.87999075"
                        xFract="0.4799995"
                        y3="11.14355085"
                        yFract="0.6023541"
                        z3="12.02932049"
                        zFract="0.65023354"/>
                  <atom elementType="C"
                        id="a9"
                        x3="10.2187464"
                        xFract="0.55236467"
                        y3="10.47691593"
                        yFract="0.56631978"
                        z3="11.6414852"
                        zFract="0.62926947"/>
                  <atom elementType="C"
                        id="a10"
                        x3="11.85672012"
                        xFract="0.64090379"
                        y3="10.96138672"
                        yFract="0.59250739"
                        z3="9.87649528"
                        zFract="0.53386461"/>
                  <atom elementType="C"
                        id="a11"
                        x3="12.50399534"
                        xFract="0.67589164"
                        y3="12.10955961"
                        yFract="0.65457079"
                        z3="9.41103048"
                        zFract="0.50870435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="12.48460845"
                        xFract="0.6748437"
                        y3="9.7014716"
                        yFract="0.52440387"
                        z3="9.70556842"
                        zFract="0.52462532"/>
                  <atom elementType="C"
                        id="a13"
                        x3="13.75388808"
                        xFract="0.74345341"
                        y3="12.04054925"
                        yFract="0.6508405"
                        z3="8.78951594"
                        zFract="0.47510897"/>
                  <atom elementType="C"
                        id="a14"
                        x3="13.74846352"
                        xFract="0.74316019"
                        y3="9.64140191"
                        yFract="0.52115686"
                        z3="9.10294905"
                        zFract="0.4920513"/>
                  <atom elementType="C"
                        id="a15"
                        x3="14.37881586"
                        xFract="0.77723329"
                        y3="10.80333659"
                        yFract="0.58396414"
                        z3="8.64378312"
                        zFract="0.46723152"/>
                  <atom elementType="C"
                        id="a16"
                        x3="11.29327986"
                        xFract="0.61044756"
                        y3="10.6462801"
                        yFract="0.5754746"
                        z3="12.70954976"
                        zFract="0.68700269"/>
                  <atom elementType="C"
                        id="a17"
                        x3="12.42464052"
                        xFract="0.67160219"
                        y3="7.32864716"
                        yFract="0.39614309"
                        z3="9.99078477"
                        zFract="0.54004242"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.6185751"
                        xFract="0.41181487"
                        y3="8.75902998"
                        yFract="0.47346108"
                        z3="11.77405768"
                        zFract="0.63643555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.69550253"
                        xFract="0.41597311"
                        y3="12.74863657"
                        yFract="0.68911549"
                        z3="10.17473748"
                        zFract="0.54998581"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.86245335"
                        xFract="0.31688937"
                        y3="12.14786756"
                        yFract="0.65664149"
                        z3="8.571013"
                        zFract="0.463298"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.47717686"
                        xFract="0.24200956"
                        y3="8.87143931"
                        yFract="0.47953726"
                        z3="8.56440332"
                        zFract="0.46294072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.92457986"
                        xFract="0.32024756"
                        y3="7.21590539"
                        yFract="0.39004894"
                        z3="12.01526789"
                        zFract="0.64947394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.46628602"
                        xFract="0.29547492"
                        y3="6.02370526"
                        yFract="0.32560569"
                        z3="10.74426738"
                        zFract="0.58077121"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.13479399"
                        xFract="0.38566454"
                        y3="6.70072664"
                        yFract="0.36220144"
                        z3="10.78972115"
                        zFract="0.58322817"/>
                  <atom elementType="H"
                        id="a25"
                        x3="9.03734934"
                        xFract="0.48850537"
                        y3="12.2351946"
                        yFract="0.66136187"
                        z3="12.00787918"
                        zFract="0.64907455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="10.05830958"
                        xFract="0.54369241"
                        y3="9.4023031"
                        yFract="0.5082326"
                        z3="11.46464943"
                        zFract="0.61971078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="9.09206828"
                        xFract="0.49146315"
                        y3="11.19139388"
                        yFract="0.60494021"
                        z3="13.97078356"
                        zFract="0.75517749"/>
                  <atom elementType="H"
                        id="a28"
                        x3="11.9878187"
                        xFract="0.6479902"
                        y3="13.06321593"
                        yFract="0.70611978"
                        z3="9.53743709"
                        zFract="0.51553714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="14.23353241"
                        xFract="0.76938013"
                        y3="12.95154604"
                        yFract="0.70008357"
                        z3="8.4307053"
                        zFract="0.4557138"/>
                  <atom elementType="H"
                        id="a30"
                        x3="14.24236301"
                        xFract="0.76985746"
                        y3="8.67905578"
                        yFract="0.46913815"
                        z3="8.97541449"
                        zFract="0.48515754"/>
                  <atom elementType="H"
                        id="a31"
                        x3="15.35804732"
                        xFract="0.83016472"
                        y3="10.72921135"
                        yFract="0.57995737"
                        z3="8.16969712"
                        zFract="0.44160525"/>
                  <atom elementType="H"
                        id="a32"
                        x3="11.01299598"
                        xFract="0.59529708"
                        y3="10.05345408"
                        yFract="0.54342995"
                        z3="13.5916257"
                        zFract="0.73468247"/>
                  <atom elementType="H"
                        id="a33"
                        x3="12.25353013"
                        xFract="0.66235298"
                        y3="10.25494312"
                        yFract="0.55432125"
                        z3="12.32861034"
                        zFract="0.66641137"/>
                  <atom elementType="H"
                        id="a34"
                        x3="11.6795815"
                        xFract="0.63132873"
                        y3="12.5338449"
                        yFract="0.67750513"
                        z3="12.38077498"
                        zFract="0.66923108"/>
                  <atom elementType="H"
                        id="a35"
                        x3="13.37979404"
                        xFract="0.72323211"
                        y3="7.28733648"
                        yFract="0.39391008"
                        z3="10.5421793"
                        zFract="0.56984753"/>
                  <atom elementType="H"
                        id="a36"
                        x3="11.72344112"
                        xFract="0.63369952"
                        y3="6.59608139"
                        yFract="0.35654494"
                        z3="10.40762011"
                        zFract="0.56257406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="12.60977501"
                        xFract="0.68160946"
                        y3="7.10560691"
                        yFract="0.38408686"
                        z3="8.9264226"
                        zFract="0.48250933"/>
                  <atom elementType="O"
                        id="a38"
                        x3="4.71485413"
                        xFract="0.25485698"
                        y3="9.80530284"
                        yFract="0.53001637"
                        z3="8.39750187"
                        zFract="0.45391902"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.60482512"
                        xFract="0.30296352"
                        y3="7.9338162"
                        yFract="0.42885493"
                        z3="10.07753996"
                        zFract="0.54473189"/>
                  <atom elementType="O"
                        id="a40"
                        x3="10.60000586"
                        xFract="0.57297329"
                        y3="11.14087704"
                        yFract="0.60220957"
                        z3="10.40664849"
                        zFract="0.56252154"/>
                  <atom elementType="O"
                        id="a41"
                        x3="8.5010904"
                        xFract="0.4595184"
                        y3="10.72165632"
                        yFract="0.57954899"
                        z3="13.35404703"
                        zFract="0.72184038"/>
                  <atom elementType="O"
                        id="a42"
                        x3="11.4286464"
                        xFract="0.61776467"
                        y3="12.00142268"
                        yFract="0.64872555"
                        z3="13.15746714"
                        zFract="0.71121444"/>
                  <atom elementType="O"
                        id="a43"
                        x3="11.79413036"
                        xFract="0.63752056"
                        y3="8.60001268"
                        yFract="0.46486555"
                        z3="10.14580182"
                        zFract="0.54842172"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 6">
                  <atomArray count="17 20 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.1782999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,7,15,13,14,11,4,5,2,16,3,6,12,10,1,9,8,42,38,41,43,39,40/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:43C3C3C3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHOOOOOO/rB:s1;s2;s3;s4;s1s5;;s3;s8;;s10;s10;s11;s12;s13s14;s9;;s2;s4;s5;;s7;s7;s7;s8;s9;;s11;s13;s14;s15;s16;s16;;s17;s17;s17;s6s21;s1s7;s9s10;s8s27;s16s34;s12s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">124.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.01</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lvdw">
                  <scalar>true</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">17 20 6</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">18.500000000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 18.500000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 18.500000000</array>
               </module>
               <module cmlx:templateRef="grimmes" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="cc:elementType" size="3">C H O</array>
                  <array dataType="xsd:double" dictRef="v:grimmeC6" size="3">1.750 0.140 0.700</array>
                  <array dataType="xsd:double" dictRef="v:grimmeR0" size="3">1.452 1.001 1.342</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="88">-23.2794 -23.1785 -22.6810 -22.5507 -21.8933 -21.7096 -17.4830 -17.3521 -15.7788 -14.9500 -14.8733 -14.7847 -14.3061 -13.5860 -13.3281 -12.8831 -11.7206 -11.1905 -11.0724 -10.7849 -10.3728 -9.9027 -9.5824 -9.3060 -8.9318 -8.7383 -8.4095 -8.2325 -7.9351 -7.7625 -7.6215 -7.5696 -7.4667 -7.0407 -6.9369 -6.7963 -6.5858 -6.4179 -6.3438 -6.3095 -6.1744 -5.9490 -5.6179 -5.4641 -5.2919 -4.9691 -4.8579 -4.6750 -4.4912 -4.4671 -4.3529 -4.1857 -4.0607 -3.9635 -3.9128 -3.3827 -2.8473 -2.5745 -2.1900 -2.1333 -1.4882 -1.3579 2.5725 2.6636 2.8756 2.9544 3.1711 3.3950 3.4760 3.5320 3.7416 3.7542 3.9093 3.9472 3.9972 4.0273 4.1685 4.2144 4.2732 4.3676 4.3938 4.4164 4.4449 4.4870 4.4998 4.5269 4.6810 4.7394</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="88">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-267.17933063</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-267.17933063</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-267.17933063</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:deltaEnergy"
                             units="nonsi:electronvolt">0.6521046E-04</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-1.3080</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">18.5</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">18.5</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">18.5</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="6.22131"
                        xFract="0.33628703"
                        y3="9.16451"
                        yFract="0.49537892"
                        z3="10.17365"
                        zFract="0.54992703"/>
                  <atom elementType="C"
                        id="a2"
                        x3="7.24108"
                        xFract="0.39140973"
                        y3="9.49289"
                        yFract="0.51312919"
                        z3="11.06222"
                        zFract="0.59795784"/>
                  <atom elementType="C"
                        id="a3"
                        x3="7.77428"
                        xFract="0.42023135"
                        y3="10.79341"
                        yFract="0.58342757"
                        z3="11.06953"
                        zFract="0.59835297"/>
                  <atom elementType="C"
                        id="a4"
                        x3="7.27837"
                        xFract="0.39342541"
                        y3="11.74015"
                        yFract="0.6346027"
                        z3="10.17325"
                        zFract="0.54990541"/>
                  <atom elementType="C"
                        id="a5"
                        x3="6.25828"
                        xFract="0.33828541"
                        y3="11.4124"
                        yFract="0.61688649"
                        z3="9.27243"
                        zFract="0.50121243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.72199"
                        xFract="0.30929676"
                        y3="10.12874"
                        yFract="0.54749946"
                        z3="9.26865"
                        zFract="0.50100811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.06637"
                        xFract="0.32791189"
                        y3="6.91436"
                        yFract="0.37374919"
                        z3="10.96371"
                        zFract="0.59263297"/>
                  <atom elementType="C"
                        id="a8"
                        x3="8.87999"
                        xFract="0.47999946"
                        y3="11.14355"
                        yFract="0.60235405"
                        z3="12.02932"
                        zFract="0.65023351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="10.21875"
                        xFract="0.55236486"
                        y3="10.47692"
                        yFract="0.56632"
                        z3="11.64149"
                        zFract="0.62926973"/>
                  <atom elementType="C"
                        id="a10"
                        x3="11.85672"
                        xFract="0.64090378"
                        y3="10.96139"
                        yFract="0.59250757"
                        z3="9.8765"
                        zFract="0.53386486"/>
                  <atom elementType="C"
                        id="a11"
                        x3="12.5040"
                        xFract="0.67589189"
                        y3="12.10956"
                        yFract="0.65457081"
                        z3="9.41103"
                        zFract="0.50870432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="12.48461"
                        xFract="0.67484378"
                        y3="9.70147"
                        yFract="0.52440378"
                        z3="9.70557"
                        zFract="0.52462541"/>
                  <atom elementType="C"
                        id="a13"
                        x3="13.75389"
                        xFract="0.74345351"
                        y3="12.04055"
                        yFract="0.65084054"
                        z3="8.78952"
                        zFract="0.47510919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="13.74846"
                        xFract="0.74316"
                        y3="9.6414"
                        yFract="0.52115676"
                        z3="9.10295"
                        zFract="0.49205135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="14.37882"
                        xFract="0.77723351"
                        y3="10.80334"
                        yFract="0.58396432"
                        z3="8.64378"
                        zFract="0.46723135"/>
                  <atom elementType="C"
                        id="a16"
                        x3="11.29328"
                        xFract="0.61044757"
                        y3="10.64628"
                        yFract="0.57547459"
                        z3="12.70955"
                        zFract="0.6870027"/>
                  <atom elementType="C"
                        id="a17"
                        x3="12.42464"
                        xFract="0.67160216"
                        y3="7.32865"
                        yFract="0.39614324"
                        z3="9.99078"
                        zFract="0.54004216"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.61858"
                        xFract="0.41181514"
                        y3="8.75903"
                        yFract="0.47346108"
                        z3="11.77406"
                        zFract="0.63643568"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.6955"
                        xFract="0.41597297"
                        y3="12.74864"
                        yFract="0.68911568"
                        z3="10.17474"
                        zFract="0.54998595"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.86245"
                        xFract="0.31688919"
                        y3="12.14787"
                        yFract="0.65664162"
                        z3="8.57101"
                        zFract="0.46329784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.47718"
                        xFract="0.24200973"
                        y3="8.87144"
                        yFract="0.4795373"
                        z3="8.5644"
                        zFract="0.46294054"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.92458"
                        xFract="0.32024757"
                        y3="7.21591"
                        yFract="0.39004919"
                        z3="12.01527"
                        zFract="0.64947405"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.46629"
                        xFract="0.29547514"
                        y3="6.02371"
                        yFract="0.32560595"
                        z3="10.74427"
                        zFract="0.58077135"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.13479"
                        xFract="0.38566432"
                        y3="6.70073"
                        yFract="0.36220162"
                        z3="10.78972"
                        zFract="0.58322811"/>
                  <atom elementType="H"
                        id="a25"
                        x3="9.03735"
                        xFract="0.48850541"
                        y3="12.23519"
                        yFract="0.66136162"
                        z3="12.00788"
                        zFract="0.64907459"/>
                  <atom elementType="H"
                        id="a26"
                        x3="10.05831"
                        xFract="0.54369243"
                        y3="9.4023"
                        yFract="0.50823243"
                        z3="11.46465"
                        zFract="0.61971081"/>
                  <atom elementType="H"
                        id="a27"
                        x3="9.09207"
                        xFract="0.49146324"
                        y3="11.19139"
                        yFract="0.60494"
                        z3="13.97078"
                        zFract="0.7551773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="11.98782"
                        xFract="0.64799027"
                        y3="13.06322"
                        yFract="0.70612"
                        z3="9.53744"
                        zFract="0.5155373"/>
                  <atom elementType="H"
                        id="a29"
                        x3="14.23353"
                        xFract="0.76938"
                        y3="12.95155"
                        yFract="0.70008378"
                        z3="8.43071"
                        zFract="0.45571405"/>
                  <atom elementType="H"
                        id="a30"
                        x3="14.24236"
                        xFract="0.7698573"
                        y3="8.67906"
                        yFract="0.46913838"
                        z3="8.97541"
                        zFract="0.4851573"/>
                  <atom elementType="H"
                        id="a31"
                        x3="15.35805"
                        xFract="0.83016486"
                        y3="10.72921"
                        yFract="0.5799573"
                        z3="8.1697"
                        zFract="0.44160541"/>
                  <atom elementType="H"
                        id="a32"
                        x3="11.0130"
                        xFract="0.5952973"
                        y3="10.05345"
                        yFract="0.54342973"
                        z3="13.59163"
                        zFract="0.7346827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="12.25353"
                        xFract="0.66235297"
                        y3="10.25494"
                        yFract="0.55432108"
                        z3="12.32861"
                        zFract="0.66641135"/>
                  <atom elementType="H"
                        id="a34"
                        x3="11.67958"
                        xFract="0.63132865"
                        y3="12.53384"
                        yFract="0.67750486"
                        z3="12.38078"
                        zFract="0.66923135"/>
                  <atom elementType="H"
                        id="a35"
                        x3="13.37979"
                        xFract="0.72323189"
                        y3="7.28734"
                        yFract="0.39391027"
                        z3="10.54218"
                        zFract="0.56984757"/>
                  <atom elementType="H"
                        id="a36"
                        x3="11.72344"
                        xFract="0.63369946"
                        y3="6.59608"
                        yFract="0.35654486"
                        z3="10.40762"
                        zFract="0.56257405"/>
                  <atom elementType="H"
                        id="a37"
                        x3="12.60977"
                        xFract="0.68160919"
                        y3="7.10561"
                        yFract="0.38408703"
                        z3="8.92642"
                        zFract="0.48250919"/>
                  <atom elementType="O"
                        id="a38"
                        x3="4.71485"
                        xFract="0.25485676"
                        y3="9.8053"
                        yFract="0.53001622"
                        z3="8.3975"
                        zFract="0.45391892"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.60483"
                        xFract="0.30296378"
                        y3="7.93382"
                        yFract="0.42885514"
                        z3="10.07754"
                        zFract="0.54473189"/>
                  <atom elementType="O"
                        id="a40"
                        x3="10.60001"
                        xFract="0.57297351"
                        y3="11.14088"
                        yFract="0.60220973"
                        z3="10.40665"
                        zFract="0.56252162"/>
                  <atom elementType="O"
                        id="a41"
                        x3="8.50109"
                        xFract="0.45951838"
                        y3="10.72166"
                        yFract="0.57954919"
                        z3="13.35405"
                        zFract="0.72184054"/>
                  <atom elementType="O"
                        id="a42"
                        x3="11.42865"
                        xFract="0.61776486"
                        y3="12.00142"
                        yFract="0.64872541"
                        z3="13.15747"
                        zFract="0.71121459"/>
                  <atom elementType="O"
                        id="a43"
                        x3="11.79413"
                        xFract="0.63752054"
                        y3="8.60001"
                        yFract="0.46486541"
                        z3="10.1458"
                        zFract="0.54842162"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 6">
                  <atomArray count="17 20 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.1782999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,7,15,13,14,11,4,5,2,16,3,6,12,10,1,9,8,42,38,41,43,39,40/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:43C3C3C3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHOOOOOO/rB:s1;s2;s3;s4;s1s5;;s3;s8;;s10;s10;s11;s12;s13s14;s9;;s2;s4;s5;;s7;s7;s7;s8;s9;;s11;s13;s14;s15;s16;s16;;s17;s17;s17;s6s21;s1s7;s9s10;s8s27;s16s34;s12s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
