<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-06-16T10:17:51.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">22.5</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">22.5</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.5</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="H"
                        id="a1"
                        x3="5.36521185"
                        xFract="0.23845386"
                        y3="16.85206305"
                        yFract="0.74898058"
                        z3="20.11642493"
                        zFract="0.89406333"/>
                  <atom elementType="H"
                        id="a2"
                        x3="4.53778875"
                        xFract="0.2016795"
                        y3="17.93487465"
                        yFract="0.79710554"
                        z3="18.97997378"
                        zFract="0.84355439"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.14886435"
                        xFract="0.27328286"
                        y3="18.38228445"
                        yFract="0.81699042"
                        z3="19.5760872"
                        zFract="0.87004832"/>
                  <atom elementType="H"
                        id="a4"
                        x3="11.12811345"
                        xFract="0.49458282"
                        y3="13.0390803"
                        yFract="0.57951468"
                        z3="11.87651948"
                        zFract="0.52784531"/>
                  <atom elementType="H"
                        id="a5"
                        x3="10.30399582"
                        xFract="0.45795537"
                        y3="11.5452018"
                        yFract="0.51312008"
                        z3="12.37415692"
                        zFract="0.54996253"/>
                  <atom elementType="H"
                        id="a6"
                        x3="12.25897223"
                        xFract="0.54484321"
                        y3="10.94074065"
                        yFract="0.48625514"
                        z3="13.79653875"
                        zFract="0.6131795"/>
                  <atom elementType="H"
                        id="a7"
                        x3="13.08311865"
                        xFract="0.58147194"
                        y3="12.4351704"
                        yFract="0.55267424"
                        z3="13.2986889"
                        zFract="0.59105284"/>
                  <atom elementType="H"
                        id="a8"
                        x3="6.1412778"
                        xFract="0.27294568"
                        y3="16.12644345"
                        yFract="0.71673082"
                        z3="15.87658387"
                        zFract="0.70562595"/>
                  <atom elementType="H"
                        id="a9"
                        x3="7.05306623"
                        xFract="0.31346961"
                        y3="14.97361297"
                        yFract="0.66549391"
                        z3="13.91489887"
                        zFract="0.61843995"/>
                  <atom elementType="H"
                        id="a10"
                        x3="9.57346088"
                        xFract="0.42548715"
                        y3="14.8935726"
                        yFract="0.66193656"
                        z3="18.19194908"
                        zFract="0.80853107"/>
                  <atom elementType="H"
                        id="a11"
                        x3="10.4912073"
                        xFract="0.46627588"
                        y3="13.73434335"
                        yFract="0.61041526"
                        z3="16.22101005"
                        zFract="0.72093378"/>
                  <atom elementType="H"
                        id="a12"
                        x3="12.85236202"
                        xFract="0.57121609"
                        y3="10.26375233"
                        yFract="0.45616677"
                        z3="9.45742027"
                        zFract="0.42032979"/>
                  <atom elementType="H"
                        id="a13"
                        x3="16.32583935"
                        xFract="0.72559286"
                        y3="8.99741858"
                        yFract="0.39988527"
                        z3="11.69377717"
                        zFract="0.51972343"/>
                  <atom elementType="H"
                        id="a14"
                        x3="17.19772875"
                        xFract="0.7643435"
                        y3="7.84779278"
                        yFract="0.34879079"
                        z3="9.70501185"
                        zFract="0.43133386"/>
                  <atom elementType="H"
                        id="a15"
                        x3="13.7265597"
                        xFract="0.61006932"
                        y3="9.11190105"
                        yFract="0.40497338"
                        z3="7.4672757"
                        zFract="0.33187892"/>
                  <atom elementType="H"
                        id="a16"
                        x3="17.79506865"
                        xFract="0.79089194"
                        y3="7.14788707"
                        yFract="0.31768387"
                        z3="5.3958636"
                        zFract="0.23981616"/>
                  <atom elementType="H"
                        id="a17"
                        x3="17.00210385"
                        xFract="0.75564906"
                        y3="5.63850608"
                        yFract="0.25060027"
                        z3="5.943681"
                        zFract="0.2641636"/>
                  <atom elementType="H"
                        id="a18"
                        x3="18.9788229"
                        xFract="0.84350324"
                        y3="5.15997832"
                        yFract="0.22933237"
                        z3="7.40584485"
                        zFract="0.32914866"/>
                  <atom elementType="H"
                        id="a19"
                        x3="19.7525997"
                        xFract="0.87789332"
                        y3="6.63353933"
                        yFract="0.29482397"
                        z3="6.85976152"
                        zFract="0.30487829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="19.00010115"
                        xFract="0.84444894"
                        y3="4.26274965"
                        yFract="0.18945554"
                        z3="5.05829812"
                        zFract="0.22481325"/>
                  <atom elementType="H"
                        id="a21"
                        x3="20.63051662"
                        xFract="0.91691185"
                        y3="4.67586135"
                        yFract="0.20781606"
                        z3="5.61395633"
                        zFract="0.24950917"/>
                  <atom elementType="H"
                        id="a22"
                        x3="19.7766954"
                        xFract="0.87896424"
                        y3="5.7569166"
                        yFract="0.25586296"
                        z3="4.50030668"
                        zFract="0.20001363"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.51363693"
                        xFract="0.24505053"
                        y3="17.54185478"
                        yFract="0.77963799"
                        z3="19.27968548"
                        zFract="0.85687491"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.2799695"
                        xFract="0.3235542"
                        y3="16.27939733"
                        yFract="0.72352877"
                        z3="18.40272885"
                        zFract="0.81789906"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.79230057"
                        xFract="0.34632447"
                        y3="15.5938302"
                        yFract="0.69305912"
                        z3="17.1819477"
                        zFract="0.76364212"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.09312073"
                        xFract="0.31524981"
                        y3="15.6080502"
                        yFract="0.69369112"
                        z3="15.96915968"
                        zFract="0.70974043"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.01770772"
                        xFract="0.40078701"
                        y3="14.91319733"
                        yFract="0.66280877"
                        z3="17.25483983"
                        zFract="0.76688177"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.53972123"
                        xFract="0.42398761"
                        y3="14.25319132"
                        yFract="0.63347517"
                        z3="16.1309943"
                        zFract="0.71693308"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.838765"
                        xFract="0.392834"
                        y3="14.26800172"
                        yFract="0.63413341"
                        z3="14.91892425"
                        zFract="0.6630633"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.61370772"
                        xFract="0.33838701"
                        y3="14.95005075"
                        yFract="0.6644467"
                        z3="14.8486743"
                        zFract="0.65994108"/>
                  <atom elementType="C"
                        id="a31"
                        x3="9.32635462"
                        xFract="0.41450465"
                        y3="13.58994172"
                        yFract="0.60399741"
                        z3="13.6831941"
                        zFract="0.60814196"/>
                  <atom elementType="C"
                        id="a32"
                        x3="11.0179773"
                        xFract="0.48968788"
                        y3="12.31464825"
                        yFract="0.5473177"
                        z3="12.69295538"
                        zFract="0.56413135"/>
                  <atom elementType="C"
                        id="a33"
                        x3="12.36827902"
                        xFract="0.54970129"
                        y3="11.66623695"
                        yFract="0.51849942"
                        z3="12.98118375"
                        zFract="0.5769415"/>
                  <atom elementType="C"
                        id="a34"
                        x3="14.05598827"
                        xFract="0.62471059"
                        y3="10.39043205"
                        yFract="0.46179698"
                        z3="11.9730636"
                        zFract="0.53213616"/>
                  <atom elementType="C"
                        id="a35"
                        x3="14.52549712"
                        xFract="0.64557765"
                        y3="9.7160481"
                        yFract="0.43182436"
                        z3="10.72706625"
                        zFract="0.4767585"/>
                  <atom elementType="C"
                        id="a36"
                        x3="13.80317715"
                        xFract="0.61347454"
                        y3="9.7406433"
                        yFract="0.43291748"
                        z3="9.5283549"
                        zFract="0.42348244"/>
                  <atom elementType="C"
                        id="a37"
                        x3="15.74930182"
                        xFract="0.69996897"
                        y3="9.02790225"
                        yFract="0.4012401"
                        z3="10.76978767"
                        zFract="0.47865723"/>
                  <atom elementType="C"
                        id="a38"
                        x3="16.24722525"
                        xFract="0.7220989"
                        y3="8.37206888"
                        yFract="0.37209195"
                        z3="9.63491467"
                        zFract="0.42821843"/>
                  <atom elementType="C"
                        id="a39"
                        x3="15.5246859"
                        xFract="0.68998604"
                        y3="8.39581605"
                        yFract="0.37314738"
                        z3="8.43687743"
                        zFract="0.37497233"/>
                  <atom elementType="C"
                        id="a40"
                        x3="14.30130285"
                        xFract="0.63561346"
                        y3="9.0841446"
                        yFract="0.40373976"
                        z3="8.39271352"
                        zFract="0.37300949"/>
                  <atom elementType="C"
                        id="a41"
                        x3="15.9974748"
                        xFract="0.71099888"
                        y3="7.71417067"
                        yFract="0.34285203"
                        z3="7.1974485"
                        zFract="0.3198866"/>
                  <atom elementType="C"
                        id="a42"
                        x3="17.70114488"
                        xFract="0.78671755"
                        y3="6.43538498"
                        yFract="0.28601711"
                        z3="6.2240823"
                        zFract="0.27662588"/>
                  <atom elementType="C"
                        id="a43"
                        x3="19.06609252"
                        xFract="0.84738189"
                        y3="5.83740472"
                        yFract="0.25944021"
                        z3="6.54816533"
                        zFract="0.29102957"/>
                  <atom elementType="C"
                        id="a44"
                        x3="19.6499331"
                        xFract="0.87333036"
                        y3="5.09070938"
                        yFract="0.22625375"
                        z3="5.35984627"
                        zFract="0.23821539"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.07929885"
                        xFract="0.27019106"
                        y3="16.86071295"
                        yFract="0.74936502"
                        z3="18.15765593"
                        zFract="0.80700693"/>
                  <atom elementType="O"
                        id="a46"
                        x3="10.52508105"
                        xFract="0.46778138"
                        y3="12.9776346"
                        yFract="0.57678376"
                        z3="13.87145542"
                        zFract="0.61650913"/>
                  <atom elementType="O"
                        id="a47"
                        x3="12.85598993"
                        xFract="0.57137733"
                        y3="11.004669"
                        yFract="0.4890964"
                        z3="11.7993303"
                        zFract="0.52441468"/>
                  <atom elementType="O"
                        id="a48"
                        x3="7.87991197"
                        xFract="0.35021831"
                        y3="16.29846743"
                        yFract="0.72437633"
                        z3="19.46718742"
                        zFract="0.86520833"/>
                  <atom elementType="O"
                        id="a49"
                        x3="8.69823315"
                        xFract="0.38658814"
                        y3="13.60120028"
                        yFract="0.60449779"
                        z3="12.63504285"
                        zFract="0.56155746"/>
                  <atom elementType="O"
                        id="a50"
                        x3="14.69544525"
                        xFract="0.6531309"
                        y3="10.37465775"
                        yFract="0.4610959"
                        z3="13.01390122"
                        zFract="0.57839561"/>
                  <atom elementType="O"
                        id="a51"
                        x3="15.35890433"
                        xFract="0.68261797"
                        y3="7.71110528"
                        yFract="0.34271579"
                        z3="6.15617932"
                        zFract="0.27360797"/>
                  <atom elementType="O"
                        id="a52"
                        x3="17.20233765"
                        xFract="0.76454834"
                        y3="7.11562972"
                        yFract="0.31625021"
                        z3="7.3874061"
                        zFract="0.32832916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a51" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a52" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
               </bondArray>
               <formula concise="C22H22O8">
                  <atomArray count="22 22 8" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2305999999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <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">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">158.0000</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">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">4</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">1.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">22 22 8</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.5</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        z3="7.38903003"
                        zFract="0.32840133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a51" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a52" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
               </bondArray>
               <formula concise="C22H22O8">
                  <atomArray count="22 22 8" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2305999999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
