<?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">2025-05-13T17:18:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.551628681987994</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.551699853100544</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.530409778</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="4.12896206"
                        xFract="0.3912768"
                        y3="8.10336914"
                        yFract="0.7679511"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a2"
                        x3="6.3989029"
                        xFract="0.60640386"
                        y3="8.10316159"
                        yFract="0.76792207"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.55113054"
                        xFract="0.4312808"
                        y3="9.50047435"
                        yFract="0.90035506"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a4"
                        x3="8.04385399"
                        xFract="0.76230615"
                        y3="6.45818591"
                        yFract="0.61201854"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a5"
                        x3="8.04409106"
                        xFract="0.76233803"
                        y3="4.18836957"
                        yFract="0.39690473"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="9.44112145"
                        xFract="0.89472987"
                        y3="6.03635683"
                        yFract="0.57203542"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a7"
                        x3="9.44132971"
                        xFract="0.89475552"
                        y3="4.610501"
                        yFract="0.43690498"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.39950473"
                        xFract="0.60648395"
                        y3="2.54394887"
                        yFract="0.24106736"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.12979625"
                        xFract="0.39137891"
                        y3="2.54435849"
                        yFract="0.24111554"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.97688623"
                        xFract="0.5664373"
                        y3="1.14698819"
                        yFract="0.1086771"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.55125169"
                        xFract="0.43132692"
                        y3="1.1472559"
                        yFract="0.10870835"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.48487268"
                        xFract="0.23546982"
                        y3="6.45825795"
                        yFract="0.61204829"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48528809"
                        xFract="0.2355186"
                        y3="4.188774"
                        yFract="0.39696598"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.08779536"
                        xFract="0.10306762"
                        y3="6.03611208"
                        yFract="0.57204667"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.08816095"
                        xFract="0.10310818"
                        y3="4.61042065"
                        yFract="0.43693181"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.97702191"
                        xFract="0.56641552"
                        y3="9.50032177"
                        yFract="0.90033472"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a17"
                        x3="5.26393742"
                        xFract="0.49884407"
                        y3="7.31443701"
                        yFract="0.69317817"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a18"
                        x3="7.25513698"
                        xFract="0.68756249"
                        y3="5.3231733"
                        yFract="0.50445499"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.26479063"
                        xFract="0.49894144"
                        y3="3.33298747"
                        yFract="0.31585038"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a20"
                        x3="3.27408422"
                        xFract="0.31026976"
                        y3="5.323555"
                        yFract="0.50450758"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.86806421"
                        xFract="0.27180033"
                        y3="2.92687372"
                        yFract="0.27737227"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a22"
                        x3="2.86744437"
                        xFract="0.27172171"
                        y3="7.72009857"
                        yFract="0.73163319"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a23"
                        x3="7.66057486"
                        xFract="0.72597675"
                        y3="7.7199109"
                        yFract="0.73159564"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a24"
                        x3="7.6614302"
                        xFract="0.72607769"
                        y3="2.92634704"
                        yFract="0.27730259"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a25"
                        x3="10.54063259"
                        xFract="0.99894191"
                        y3="3.85135171"
                        yFract="0.36495476"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a26"
                        x3="10.54009172"
                        xFract="0.99887844"
                        y3="6.79594639"
                        yFract="0.6440183"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a27"
                        x3="6.73585477"
                        xFract="0.6383709"
                        y3="0.04775937"
                        yFract="0.00449845"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="N"
                        id="a28"
                        x3="3.79171952"
                        xFract="0.35934902"
                        y3="0.04818302"
                        yFract="0.00455074"
                        z3="0.00079133"
                        zFract="0.00003363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3043417"
                        xFract="0.4079094"
                        y3="5.32932317"
                        yFract="0.50504999"
                        z3="0.01138989"
                        zFract="0.00048405"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.20434171"
                        xFract="0.58797639"
                        y3="5.32932312"
                        yFract="0.50504215"
                        z3="0.01138989"
                        zFract="0.00048405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C16H2N12">
                  <atomArray count="16 2 12" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.2516000000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">126.0000</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">0.05</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>
            </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 N 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">C N H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 14.001 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 5.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 12 2</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>
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         <module dictRef="cc:finalization" id="finalization">
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                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-248.99915026</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-248.99915026</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-248.99915026</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.7594</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1699077E-06</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.551628681987994</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.551699853100544</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.530409778</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="4.15691"
                        xFract="0.39392554"
                        y3="8.0911"
                        yFract="0.76678822"
                        z3="0.00125"
                        zFract="0.00005312"/>
                  <atom elementType="C"
                        id="a2"
                        x3="6.37022"
                        xFract="0.60368557"
                        y3="8.09095"
                        yFract="0.76676488"
                        z3="0.00127"
                        zFract="0.00005397"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.55408"
                        xFract="0.43156032"
                        y3="9.5013"
                        yFract="0.9004333"
                        z3="0.0006"
                        zFract="0.0000255"/>
                  <atom elementType="C"
                        id="a4"
                        x3="8.0539"
                        xFract="0.76325814"
                        y3="6.47981"
                        yFract="0.61406784"
                        z3="0.00154"
                        zFract="0.00006545"/>
                  <atom elementType="C"
                        id="a5"
                        x3="8.05369"
                        xFract="0.76324783"
                        y3="4.16802"
                        yFract="0.39497613"
                        z3="0.00163"
                        zFract="0.00006927"/>
                  <atom elementType="C"
                        id="a6"
                        x3="9.43951"
                        xFract="0.89457713"
                        y3="6.04089"
                        yFract="0.57246504"
                        z3="0.00036"
                        zFract="0.0000153"/>
                  <atom elementType="C"
                        id="a7"
                        x3="9.43944"
                        xFract="0.89457644"
                        y3="4.60756"
                        yFract="0.43662627"
                        z3="0.00042"
                        zFract="0.00001785"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.37101"
                        xFract="0.6037834"
                        y3="2.5556"
                        yFract="0.24217167"
                        z3="0.00117"
                        zFract="0.00004972"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.15703"
                        xFract="0.39395986"
                        y3="2.55572"
                        yFract="0.24219217"
                        z3="0.00115"
                        zFract="0.00004887"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.97427"
                        xFract="0.56618936"
                        y3="1.14546"
                        yFract="0.10853228"
                        z3="0.00066"
                        zFract="0.00002805"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5541"
                        xFract="0.43159687"
                        y3="1.14576"
                        yFract="0.10856657"
                        z3="0.00059"
                        zFract="0.00002507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.47286"
                        xFract="0.23433126"
                        y3="6.48014"
                        yFract="0.61412213"
                        z3="0.00167"
                        zFract="0.00007097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.47367"
                        xFract="0.23441761"
                        y3="4.16832"
                        yFract="0.39502757"
                        z3="0.00158"
                        zFract="0.00006715"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.08714"
                        xFract="0.10300549"
                        y3="6.04073"
                        yFract="0.57248432"
                        z3="0.00039"
                        zFract="0.00001657"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.08757"
                        xFract="0.10305219"
                        y3="4.60732"
                        yFract="0.43663796"
                        z3="0.00034"
                        zFract="0.00001445"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.97411"
                        xFract="0.56613955"
                        y3="9.50109"
                        yFract="0.90040754"
                        z3="0.00067"
                        zFract="0.00002847"/>
                  <atom elementType="N"
                        id="a17"
                        x3="5.26353"
                        xFract="0.4988056"
                        y3="7.27981"
                        yFract="0.68989652"
                        z3="0.00208"
                        zFract="0.0000884"/>
                  <atom elementType="N"
                        id="a18"
                        x3="7.29536"
                        xFract="0.69137451"
                        y3="5.32418"
                        yFract="0.50455023"
                        z3="0.0031"
                        zFract="0.00013174"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.2640"
                        xFract="0.49886637"
                        y3="3.36614"
                        yFract="0.3189923"
                        z3="0.00167"
                        zFract="0.00007097"/>
                  <atom elementType="N"
                        id="a20"
                        x3="3.23167"
                        xFract="0.30625007"
                        y3="5.32459"
                        yFract="0.50460584"
                        z3="0.00314"
                        zFract="0.00013344"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.87595"
                        xFract="0.27254772"
                        y3="2.91797"
                        yFract="0.27652842"
                        z3="0.00105"
                        zFract="0.00004462"/>
                  <atom elementType="N"
                        id="a22"
                        x3="2.87559"
                        xFract="0.27249365"
                        y3="7.73016"
                        yFract="0.73258669"
                        z3="0.0011"
                        zFract="0.00004675"/>
                  <atom elementType="N"
                        id="a23"
                        x3="7.6513"
                        xFract="0.72509771"
                        y3="7.72975"
                        yFract="0.73252814"
                        z3="0.00102"
                        zFract="0.00004335"/>
                  <atom elementType="N"
                        id="a24"
                        x3="7.65216"
                        xFract="0.72519917"
                        y3="2.91756"
                        yFract="0.27646987"
                        z3="0.00116"
                        zFract="0.0000493"/>
                  <atom elementType="N"
                        id="a25"
                        x3="10.53944"
                        xFract="0.99882888"
                        y3="3.85156"
                        yFract="0.36497451"
                        z3="0.00007"
                        zFract="0.00000297"/>
                  <atom elementType="N"
                        id="a26"
                        x3="10.53893"
                        xFract="0.99876833"
                        y3="6.79749"
                        yFract="0.6441646"
                        z3="0.00009"
                        zFract="0.00000382"/>
                  <atom elementType="N"
                        id="a27"
                        x3="6.73702"
                        xFract="0.63848133"
                        y3="0.04734"
                        yFract="0.0044587"
                        z3="0.00066"
                        zFract="0.00002805"/>
                  <atom elementType="N"
                        id="a28"
                        x3="3.79093"
                        xFract="0.3592742"
                        y3="0.04788"
                        yFract="0.00452203"
                        z3="0.00053"
                        zFract="0.00002252"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.25307"
                        xFract="0.40305029"
                        y3="5.32625"
                        yFract="0.50475895"
                        z3="0.00703"
                        zFract="0.00029876"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.27394"
                        xFract="0.59457238"
                        y3="5.32568"
                        yFract="0.5046966"
                        z3="0.00693"
                        zFract="0.00029451"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C16H2N12">
                  <atomArray count="16 2 12" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.2516000000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
