<?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">5.3.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Dez12 (build Jun 22 2017 15:26:47) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-03-09T14:09:40.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="13.41073485"
                        xFract="0.89404899"
                        y3="3.92072336"
                        yFract="0.24504521"
                        z3="0.31507902"
                        zFract="0.01853406"/>
                  <atom elementType="C"
                        id="a2"
                        x3="13.2506739"
                        xFract="0.88337826"
                        y3="2.4094544"
                        yFract="0.1505909"
                        z3="0.51878067"
                        zFract="0.03051651"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.42856305"
                        xFract="0.02857087"
                        y3="3.08468352"
                        yFract="0.19279272"
                        z3="1.03262556"
                        zFract="0.06074268"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05520135"
                        xFract="0.00368009"
                        y3="0.65155136"
                        yFract="0.04072196"
                        z3="0.92482176"
                        zFract="0.05440128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1435935"
                        xFract="0.0095729"
                        y3="15.83338416"
                        yFract="0.98958651"
                        z3="16.64171497"
                        zFract="0.97892441"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.61683975"
                        xFract="0.04112265"
                        y3="13.59289952"
                        yFract="0.84955622"
                        z3="16.00472378"
                        zFract="0.94145434"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0643052"
                        xFract="0.07095368"
                        y3="12.24862768"
                        yFract="0.76553923"
                        z3="16.50948948"
                        zFract="0.97114644"/>
                  <atom elementType="H"
                        id="a8"
                        x3="12.6355992"
                        xFract="0.84237328"
                        y3="4.51724208"
                        yFract="0.28232763"
                        z3="0.81145641"
                        zFract="0.04773273"/>
                  <atom elementType="H"
                        id="a9"
                        x3="13.4534358"
                        xFract="0.89689572"
                        y3="4.18548736"
                        yFract="0.26159296"
                        z3="16.2462829"
                        zFract="0.9556637"/>
                  <atom elementType="H"
                        id="a10"
                        x3="12.6761553"
                        xFract="0.84507702"
                        y3="2.16400816"
                        yFract="0.13525051"
                        z3="1.43316273"
                        zFract="0.08430369"/>
                  <atom elementType="H"
                        id="a11"
                        x3="12.75962055"
                        xFract="0.85064137"
                        y3="1.92777936"
                        yFract="0.12048621"
                        z3="16.66037995"
                        zFract="0.98002235"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.0408965"
                        xFract="0.0693931"
                        y3="0.70209504"
                        yFract="0.04388094"
                        z3="1.41048796"
                        zFract="0.08296988"/>
                  <atom elementType="H"
                        id="a13"
                        x3="14.34871965"
                        xFract="0.95658131"
                        y3="0.17352096"
                        yFract="0.01084506"
                        z3="1.62777074"
                        zFract="0.09575122"/>
                  <atom elementType="H"
                        id="a14"
                        x3="14.1842373"
                        xFract="0.94561582"
                        y3="15.8004096"
                        yFract="0.9875256"
                        z3="16.10094973"
                        zFract="0.94711469"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9019542"
                        xFract="0.06013028"
                        y3="0.24707664"
                        yFract="0.01544229"
                        z3="15.95988356"
                        zFract="0.93881668"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.89478"
                        xFract="0.059652"
                        y3="11.49280144"
                        yFract="0.71830009"
                        z3="15.735693"
                        zFract="0.925629"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1396993"
                        xFract="0.14264662"
                        y3="12.28864848"
                        yFract="0.76804053"
                        z3="16.74043193"
                        zFract="0.98473129"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.54036585"
                        xFract="0.03602439"
                        y3="11.97868464"
                        yFract="0.74866779"
                        z3="0.43567073"
                        zFract="0.02562769"/>
                  <atom elementType="O"
                        id="a19"
                        x3="14.68626855"
                        xFract="0.97908457"
                        y3="4.24308432"
                        yFract="0.26519277"
                        z3="0.9147666"
                        zFract="0.0538098"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.58371785"
                        xFract="0.10558119"
                        y3="3.06762432"
                        yFract="0.19172652"
                        z3="1.41398401"
                        zFract="0.08317553"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.51687975"
                        xFract="0.03445865"
                        y3="14.4915328"
                        yFract="0.9057208"
                        z3="0.03042405"
                        zFract="0.00178965"/>
                  <atom elementType="O"
                        id="a22"
                        x3="0.38324355"
                        xFract="0.02554957"
                        y3="13.88091328"
                        yFract="0.86755708"
                        z3="14.84291284"
                        zFract="0.87311252"/>
                  <atom elementType="N"
                        id="a23"
                        x3="14.64201525"
                        xFract="0.97613435"
                        y3="2.0134672"
                        yFract="0.1258417"
                        z3="0.65490749"
                        zFract="0.03852397"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <formula concise="C7H11NO4">
                  <atomArray count="7 11 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.0792</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2NO.C2H2O.CO.CH.C.O.6H/c3-1-2-4;1-2-3;1-2;;;;;;;;;/h1-2H;1H2;;1H;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,23,19;7,6,22;3,20;4;5;21;9;11;13;14;15;18/CRV:1.3,2.3,3.1,4.1;1.3,2.2,3.1;1.1,2.1;1.1;;;;;;;;/rA:23C3C3C1C1C0C2C3HH0HH0HH0H0H0HHH0O1O1O0O1N1/rB:s1;;;;;s6;s1;;s2;;s4;;;;s7;s7;;s1;s3;;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">68.0000</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">0.02</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</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="4">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">C H O N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 1.000 16.000 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 1.000 6.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">7 11 4 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="64">-29.0151 -28.8321 -26.8518 -26.6770 -24.7977 -20.7165 -19.9357 -19.2956 -17.6020 -17.0358 -15.3218 -15.0238 -13.8211 -13.6856 -13.3657 -13.0491 -12.8570 -12.6769 -12.0926 -11.6380 -11.5101 -11.3439 -11.1321 -10.8250 -10.5315 -10.4099 -9.8682 -9.7508 -9.5774 -8.4526 -8.2419 -7.9886 -7.7102 -7.0819 -2.2448 -1.6694 -1.3764 -1.2991 -1.1237 -1.0591 -0.9999 -0.8767 -0.7600 -0.5655 -0.5582 -0.4495 -0.3914 -0.3414 -0.3025 -0.2863 -0.2218 -0.1794 -0.1070 -0.0813 -0.0446 0.1934 0.2250 0.2288 0.3225 0.3325 0.3808 0.3942 0.4215 0.4561</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="64">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="64">-29.0151 -28.8321 -26.8518 -26.6770 -24.7977 -20.7165 -19.9357 -19.2956 -17.6020 -17.0358 -15.3218 -15.0238 -13.8211 -13.6856 -13.3657 -13.0490 -12.8570 -12.6769 -12.0926 -11.6380 -11.5101 -11.3439 -11.1321 -10.8250 -10.5315 -10.4099 -9.8682 -9.7508 -9.5774 -8.4526 -8.2419 -7.9886 -7.7102 -7.0819 -2.2448 -1.6694 -1.3764 -1.2992 -1.1238 -1.0591 -0.9999 -0.8767 -0.7601 -0.5656 -0.5582 -0.4495 -0.3914 -0.3414 -0.3025 -0.2863 -0.2219 -0.1795 -0.1071 -0.0814 -0.0446 0.1934 0.2249 0.2288 0.3224 0.3325 0.3807 0.3942 0.4215 0.4560</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="64">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="69"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.346354 -0.067584 -0.168144 -0.209624 0.085615 -0.012196 -1.246755 -0.370790 -0.445958 0.007579 -0.055016 0.048733 -0.068771 0.138966 -0.080553 0.131576 -0.139080 0.679106 -0.028407 0.061453 -0.055368 0.035467 -0.037223 -0.000426 0.032738 -0.010211 0.052004 0.079359 0.006711 -0.041821 0.057855 0.038448 0.027254 -0.018560 -0.055455 -0.020076 0.012414 0.054695 -0.036879 0.005419 0.015832 0.076229 0.028580 -0.010340 0.028650 -0.001567 -0.023548 0.013225 0.004119 0.021221 -0.015111 -0.016739 0.007384 -0.018011 0.465516 -0.062958 0.153551 0.719039 0.153242 0.239981 0.033866 -0.170503 -0.249316 -0.071498 0.111986 -0.381218 0.394751 0.307153 0.206344</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-139.88595052</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-139.88595052</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-139.88595052</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.9178</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="13.41073"
                        xFract="0.89404867"
                        y3="3.92072"
                        yFract="0.245045"
                        z3="0.31508"
                        zFract="0.01853412"/>
                  <atom elementType="C"
                        id="a2"
                        x3="13.25067"
                        xFract="0.883378"
                        y3="2.40945"
                        yFract="0.15059063"
                        z3="0.51878"
                        zFract="0.03051647"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.42856"
                        xFract="0.02857067"
                        y3="3.08468"
                        yFract="0.1927925"
                        z3="1.03263"
                        zFract="0.06074294"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0552"
                        xFract="0.00368"
                        y3="0.65155"
                        yFract="0.04072187"
                        z3="0.92482"
                        zFract="0.05440118"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.14359"
                        xFract="0.00957267"
                        y3="15.83338"
                        yFract="0.98958625"
                        z3="16.64172"
                        zFract="0.97892471"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.61684"
                        xFract="0.04112267"
                        y3="13.5929"
                        yFract="0.84955625"
                        z3="16.00472"
                        zFract="0.94145412"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.06431"
                        xFract="0.070954"
                        y3="12.24863"
                        yFract="0.76553938"
                        z3="16.50949"
                        zFract="0.97114647"/>
                  <atom elementType="H"
                        id="a8"
                        x3="12.6356"
                        xFract="0.84237333"
                        y3="4.51724"
                        yFract="0.2823275"
                        z3="0.81146"
                        zFract="0.04773294"/>
                  <atom elementType="H"
                        id="a9"
                        x3="13.45344"
                        xFract="0.896896"
                        y3="4.18549"
                        yFract="0.26159312"
                        z3="16.24628"
                        zFract="0.95566353"/>
                  <atom elementType="H"
                        id="a10"
                        x3="12.67616"
                        xFract="0.84507733"
                        y3="2.16401"
                        yFract="0.13525063"
                        z3="1.43316"
                        zFract="0.08430353"/>
                  <atom elementType="H"
                        id="a11"
                        x3="12.75962"
                        xFract="0.85064133"
                        y3="1.92778"
                        yFract="0.12048625"
                        z3="16.66038"
                        zFract="0.98002235"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.0409"
                        xFract="0.06939333"
                        y3="0.7021"
                        yFract="0.04388125"
                        z3="1.41049"
                        zFract="0.08297"/>
                  <atom elementType="H"
                        id="a13"
                        x3="14.34872"
                        xFract="0.95658133"
                        y3="0.17352"
                        yFract="0.010845"
                        z3="1.62777"
                        zFract="0.09575118"/>
                  <atom elementType="H"
                        id="a14"
                        x3="14.18424"
                        xFract="0.945616"
                        y3="15.80041"
                        yFract="0.98752562"
                        z3="16.10095"
                        zFract="0.94711471"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.90195"
                        xFract="0.06013"
                        y3="0.24708"
                        yFract="0.0154425"
                        z3="15.95988"
                        zFract="0.93881647"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.89478"
                        xFract="0.059652"
                        y3="11.4928"
                        yFract="0.7183"
                        z3="15.73569"
                        zFract="0.92562882"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1397"
                        xFract="0.14264667"
                        y3="12.28865"
                        yFract="0.76804063"
                        z3="16.74043"
                        zFract="0.98473118"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.54037"
                        xFract="0.03602467"
                        y3="11.97868"
                        yFract="0.7486675"
                        z3="0.43567"
                        zFract="0.02562765"/>
                  <atom elementType="O"
                        id="a19"
                        x3="14.68627"
                        xFract="0.97908467"
                        y3="4.24308"
                        yFract="0.2651925"
                        z3="0.91477"
                        zFract="0.05381"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.58372"
                        xFract="0.10558133"
                        y3="3.06762"
                        yFract="0.19172625"
                        z3="1.41398"
                        zFract="0.08317529"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.51688"
                        xFract="0.03445867"
                        y3="14.49153"
                        yFract="0.90572062"
                        z3="0.03042"
                        zFract="0.00178941"/>
                  <atom elementType="O"
                        id="a22"
                        x3="0.38324"
                        xFract="0.02554933"
                        y3="13.88091"
                        yFract="0.86755688"
                        z3="14.84291"
                        zFract="0.87311235"/>
                  <atom elementType="N"
                        id="a23"
                        x3="14.64202"
                        xFract="0.97613467"
                        y3="2.01347"
                        yFract="0.12584187"
                        z3="0.65491"
                        zFract="0.03852412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <formula concise="C7H11NO4">
                  <atomArray count="7 11 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.0792</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2NO.C2H2O.CO.CH.C.O.6H/c3-1-2-4;1-2-3;1-2;;;;;;;;;/h1-2H;1H2;;1H;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,23,19;7,6,22;3,20;4;5;21;9;11;13;14;15;18/CRV:1.3,2.3,3.1,4.1;1.3,2.2,3.1;1.1,2.1;1.1;;;;;;;;/rA:23C3C3C1C1C0C2C3HH0HH0HH0H0H0HHH0O1O1O0O1N1/rB:s1;;;;;s6;s1;;s2;;s4;;;;s7;s7;;s1;s3;;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
