<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-04-05T19:32:05.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.499384869541027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">60.0</scalar>
               </crystal>
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                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a3"
                        x3="3.49979497"
                        xFract="0.16666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.66666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="3.49979497"
                        xFract="0.0000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="6.12464114"
                        xFract="0.33333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a9"
                        x3="6.12464119"
                        xFract="0.16666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="8.74948741"
                        xFract="0.5000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="11.37433357"
                        xFract="0.83333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="11.37433363"
                        xFract="0.66666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a14"
                        x3="2.62484627"
                        xFract="0.16666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        x3="5.24969238"
                        xFract="0.33333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        x3="5.24969243"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a17"
                        x3="7.8745387"
                        xFract="0.66666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a18"
                        x3="10.49938482"
                        xFract="0.83333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a19"
                        x3="2.62484622"
                        xFract="0.0000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a20"
                        x3="5.24969249"
                        xFract="0.16666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a21"
                        x3="7.8745386"
                        xFract="0.33333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a22"
                        x3="7.87453865"
                        xFract="0.5000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a23"
                        x3="10.49938492"
                        xFract="0.66666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a24"
                        x3="13.12423103"
                        xFract="0.83333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a25"
                        x3="11.37029026"
                        xFract="0.99960659"
                        y3="1.51560673"
                        yFract="0.16668328"
                        z3="5.7686652"
                        zFract="0.28843326"/>
                  <atom elementType="Cd"
                        id="a26"
                        x3="8.74502963"
                        xFract="0.33325374"
                        y3="9.0864604"
                        yFract="0.99931004"
                        z3="5.7594072"
                        zFract="0.28797036"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.4905647"
                        xFract="0.16560622"
                        y3="3.03420879"
                        yFract="0.33369598"
                        z3="5.7283334"
                        zFract="0.28641667"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.11939937"
                        xFract="0.49987027"
                        y3="1.50873581"
                        yFract="0.16592763"
                        z3="5.7236764"
                        zFract="0.28618382"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="13.99340828"
                        xFract="0.83305458"
                        y3="9.08780667"
                        yFract="0.9994581"
                        z3="5.7545714"
                        zFract="0.28772857"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.74735787"
                        xFract="0.66660566"
                        y3="3.02833234"
                        yFract="0.3330497"
                        z3="5.712009"
                        zFract="0.28560045"/>
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                        id="a31"
                        x3="13.99173116"
                        xFract="0.99954324"
                        y3="6.05722761"
                        yFract="0.66616131"
                        z3="5.7676662"
                        zFract="0.28838331"/>
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                        id="a32"
                        x3="6.11767894"
                        xFract="0.3326503"
                        y3="4.54672936"
                        yFract="0.50003985"
                        z3="5.7357082"
                        zFract="0.28678541"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.12136549"
                        xFract="0.16664377"
                        y3="7.57202108"
                        yFract="0.83275515"
                        z3="5.727465"
                        zFract="0.28637325"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.74935995"
                        xFract="0.5001592"
                        y3="6.05870681"
                        yFract="0.66632399"
                        z3="5.7715156"
                        zFract="0.28857578"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.37121557"
                        xFract="0.83296376"
                        y3="4.54768728"
                        yFract="0.5001452"
                        z3="5.769548"
                        zFract="0.2884774"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.36481924"
                        xFract="0.66608436"
                        y3="7.5713885"
                        yFract="0.83268558"
                        z3="5.7695424"
                        zFract="0.28847712"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="15.7353398"
                        xFract="0.9994085"
                        y3="9.07969668"
                        yFract="0.99856618"
                        z3="8.5724358"
                        zFract="0.42862179"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.60934388"
                        xFract="0.16572247"
                        y3="1.50577548"
                        yFract="0.16560206"
                        z3="8.5792072"
                        zFract="0.42896036"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.23011948"
                        xFract="0.3323955"
                        y3="3.01406493"
                        yFract="0.3314806"
                        z3="8.535811"
                        zFract="0.42679055"/>
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                        id="a40"
                        x3="10.48414995"
                        xFract="0.49964177"
                        y3="9.07286094"
                        yFract="0.9978144"
                        z3="8.5887142"
                        zFract="0.42943571"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C3H7Cd48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Cd N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5461.766200000001</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-04</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">606.0000</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">3</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="5">PAW_PBE Cd 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Cd H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">112.41 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 7 3 1 1</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">3 3 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="5">1 2 3 4 5</array>
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                        xFract="0.99941313"
                        y3="9.07968063"
                        yFract="0.99856441"
                        z3="8.57240497"
                        zFract="0.42862025"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.6093494"
                        xFract="0.16572165"
                        y3="1.50580002"
                        yFract="0.16560476"
                        z3="8.57916314"
                        zFract="0.42895816"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.23010734"
                        xFract="0.3323922"
                        y3="3.01410389"
                        yFract="0.33148488"
                        z3="8.53587601"
                        zFract="0.4267938"/>
                  <atom elementType="Cd"
                        id="a40"
                        x3="10.48417094"
                        xFract="0.49964696"
                        y3="9.07280299"
                        yFract="0.99780803"
                        z3="8.58874448"
                        zFract="0.42943722"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.85300729"
                        xFract="0.66541811"
                        y3="1.50086784"
                        yFract="0.16506233"
                        z3="8.5118946"
                        zFract="0.42559473"/>
                  <atom elementType="Cd"
                        id="a42"
                        x3="10.47514345"
                        xFract="0.83178623"
                        y3="3.0170588"
                        yFract="0.33180986"
                        z3="8.55503345"
                        zFract="0.42775167"/>
                  <atom elementType="Cd"
                        id="a43"
                        x3="13.10937656"
                        xFract="0.99913888"
                        y3="4.5362981"
                        yFract="0.49889264"
                        z3="8.59032869"
                        zFract="0.42951643"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.23742832"
                        xFract="0.16608696"
                        y3="6.05112292"
                        yFract="0.66548993"
                        z3="8.56918835"
                        zFract="0.42845942"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.85922129"
                        xFract="0.3325838"
                        y3="7.56437845"
                        yFract="0.83191463"
                        z3="8.54774129"
                        zFract="0.42738706"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.84971129"
                        xFract="0.49842097"
                        y3="4.53208022"
                        yFract="0.49842877"
                        z3="8.5789727"
                        zFract="0.42894863"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.48181519"
                        xFract="0.66659985"
                        y3="6.03260617"
                        yFract="0.6634535"
                        z3="8.70259656"
                        zFract="0.43512983"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.10523969"
                        xFract="0.83241247"
                        y3="7.56113059"
                        yFract="0.83155744"
                        z3="8.59090014"
                        zFract="0.42954501"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.23604234"
                        xFract="0.50370451"
                        y3="6.83719225"
                        yFract="0.7519402"
                        z3="11.543148"
                        zFract="0.5771574"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.73919483"
                        xFract="0.73019844"
                        y3="3.58977995"
                        yFract="0.39479654"
                        z3="12.07529951"
                        zFract="0.60376498"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.8405308"
                        xFract="0.61606842"
                        y3="2.37670522"
                        yFract="0.2613851"
                        z3="13.22705798"
                        zFract="0.6613529"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.68590699"
                        xFract="0.61217249"
                        y3="2.17973816"
                        yFract="0.23972307"
                        z3="11.49134154"
                        zFract="0.57456708"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.08807479"
                        xFract="0.34774209"
                        y3="4.22100212"
                        yFract="0.46421705"
                        z3="13.18014919"
                        zFract="0.65900746"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.46107024"
                        xFract="0.37218162"
                        y3="2.6905541"
                        yFract="0.29590155"
                        z3="12.4995369"
                        zFract="0.62497684"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.94472875"
                        xFract="0.34457397"
                        y3="4.03033339"
                        yFract="0.44324769"
                        z3="11.42468999"
                        zFract="0.5712345"/>
                  <atom elementType="C"
                        id="a56"
                        x3="8.69431514"
                        xFract="0.61166085"
                        y3="3.93565673"
                        yFract="0.43283535"
                        z3="12.08023284"
                        zFract="0.60401164"/>
                  <atom elementType="C"
                        id="a57"
                        x3="7.60640613"
                        xFract="0.56323587"
                        y3="2.93197395"
                        yFract="0.3224524"
                        z3="12.30110324"
                        zFract="0.61505516"/>
                  <atom elementType="C"
                        id="a58"
                        x3="6.1909787"
                        xFract="0.39719607"
                        y3="3.49989328"
                        yFract="0.38491099"
                        z3="12.3569682"
                        zFract="0.61784841"/>
                  <atom elementType="N"
                        id="a59"
                        x3="8.41554816"
                        xFract="0.5170359"
                        y3="5.17361711"
                        yFract="0.56898366"
                        z3="11.8981445"
                        zFract="0.59490723"/>
                  <atom elementType="O"
                        id="a60"
                        x3="9.59648555"
                        xFract="0.58713555"
                        y3="5.94426583"
                        yFract="0.65373801"
                        z3="11.71122446"
                        zFract="0.58556122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C3H7Cd48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Cd N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5461.766200000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
