<?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:gm="http://www.iochem-bd.org/dictionary/gromacs/"
        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:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gromacs.log">
   <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">GROMACS</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">2024.3</scalar>
               </parameter>
               <parameter dictRef="gm:integrator">
                  <scalar dataType="xsd:string">md</scalar>
               </parameter>
               <parameter dictRef="gm:dt">
                  <scalar dataType="xsd:string">0.002</scalar>
               </parameter>
               <parameter dictRef="gm:nsteps">
                  <scalar dataType="xsd:string">5000000     ; set time (e.g., 10 ns)</scalar>
               </parameter>
               <parameter dictRef="gm:constraints">
                  <scalar dataType="xsd:string">h-bonds</scalar>
               </parameter>
               <parameter dictRef="gm:constraint.algorithm">
                  <scalar dataType="xsd:string">lincs</scalar>
               </parameter>
               <parameter dictRef="gm:lincs.iter">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="gm:lincs.order">
                  <scalar dataType="xsd:string">4</scalar>
               </parameter>
               <parameter dictRef="gm:cutoff.scheme">
                  <scalar dataType="xsd:string">Verlet</scalar>
               </parameter>
               <parameter dictRef="gm:nstlist">
                  <scalar dataType="xsd:string">20</scalar>
               </parameter>
               <parameter dictRef="gm:ns.type">
                  <scalar dataType="xsd:string">grid</scalar>
               </parameter>
               <parameter dictRef="gm:rlist">
                  <scalar dataType="xsd:string">1.2</scalar>
               </parameter>
               <parameter dictRef="gm:rcoulomb">
                  <scalar dataType="xsd:string">1.2</scalar>
               </parameter>
               <parameter dictRef="gm:rvdw">
                  <scalar dataType="xsd:string">1.2</scalar>
               </parameter>
               <parameter dictRef="gm:dispcorr">
                  <scalar dataType="xsd:string">EnerPres</scalar>
               </parameter>
               <parameter dictRef="gm:coulombtype">
                  <scalar dataType="xsd:string">PME</scalar>
               </parameter>
               <parameter dictRef="gm:pme.order">
                  <scalar dataType="xsd:string">4</scalar>
               </parameter>
               <parameter dictRef="gm:fourierspacing">
                  <scalar dataType="xsd:string">0.12</scalar>
               </parameter>
               <parameter dictRef="gm:tcoupl">
                  <scalar dataType="xsd:string">Nose-Hoover</scalar>
               </parameter>
               <parameter dictRef="gm:tc.grps">
                  <scalar dataType="xsd:string">System</scalar>
               </parameter>
               <parameter dictRef="gm:tau.t">
                  <scalar dataType="xsd:string">1.0</scalar>
               </parameter>
               <parameter dictRef="gm:ref.t">
                  <scalar dataType="xsd:string">298</scalar>
               </parameter>
               <parameter dictRef="gm:pcoupl">
                  <scalar dataType="xsd:string">no</scalar>
               </parameter>
               <parameter dictRef="gm:continuation">
                  <scalar dataType="xsd:string">yes</scalar>
               </parameter>
               <parameter dictRef="gm:nstcomm">
                  <scalar dataType="xsd:string">100</scalar>
               </parameter>
               <parameter dictRef="gm:comm.mode">
                  <scalar dataType="xsd:string">linear</scalar>
               </parameter>
               <parameter dictRef="gm:comm.grps">
                  <scalar dataType="xsd:string">System</scalar>
               </parameter>
               <parameter dictRef="gm:nstenergy">
                  <scalar dataType="xsd:string">2500         ; 2 ps</scalar>
               </parameter>
               <parameter dictRef="gm:nstlog">
                  <scalar dataType="xsd:string">2500</scalar>
               </parameter>
               <parameter dictRef="gm:nstxout">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:nstvout">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:nstfout">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:nstxout.compressed">
                  <scalar dataType="xsd:string">500         ; 5 ps (set to 500 for 1 ps if you can)</scalar>
               </parameter>
               <parameter dictRef="gm:compressed.x.precision">
                  <scalar dataType="xsd:string">500</scalar>
               </parameter>
               <parameter dictRef="gm:pbc">
                  <scalar dataType="xsd:string">xyz</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="gm:nrdf">
                  <array dataType="xsd:string" size="1">23497</array>
               </parameter>
               <parameter dictRef="gm:integrator">
                  <scalar dataType="xsd:string">md</scalar>
               </parameter>
               <parameter dictRef="gm:tinit">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:dt">
                  <scalar dataType="xsd:string">0.002</scalar>
               </parameter>
               <parameter dictRef="gm:nsteps">
                  <scalar dataType="xsd:string">5000000</scalar>
               </parameter>
               <parameter dictRef="gm:init.step">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:simulation.part">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="gm:mts">
                  <scalar dataType="xsd:string">false</scalar>
               </parameter>
               <parameter dictRef="gm:mass.repartition.factor">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="gm:comm.mode">
                  <scalar dataType="xsd:string">Linear</scalar>
               </parameter>
               <parameter dictRef="gm:nstcomm">
                  <scalar dataType="xsd:string">100</scalar>
               </parameter>
               <parameter dictRef="gm:bd.fric">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:ld.seed">
                  <scalar dataType="xsd:string">-70276497</scalar>
               </parameter>
               <parameter dictRef="gm:emtol">
                  <scalar dataType="xsd:string">10</scalar>
               </parameter>
               <parameter dictRef="gm:emstep">
                  <scalar dataType="xsd:string">0.01</scalar>
               </parameter>
               <parameter dictRef="gm:niter">
                  <scalar dataType="xsd:string">20</scalar>
               </parameter>
               <parameter dictRef="gm:fcstep">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:nstcgsteep">
                  <scalar dataType="xsd:string">1000</scalar>
               </parameter>
               <parameter dictRef="gm:nbfgscorr">
                  <scalar dataType="xsd:string">10</scalar>
               </parameter>
               <parameter dictRef="gm:rtpi">
                  <scalar dataType="xsd:string">0.05</scalar>
               </parameter>
               <parameter dictRef="gm:nstxout">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:nstvout">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:nstfout">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:nstlog">
                  <scalar dataType="xsd:string">2500</scalar>
               </parameter>
               <parameter dictRef="gm:nstcalcenergy">
                  <scalar dataType="xsd:string">100</scalar>
               </parameter>
               <parameter dictRef="gm:nstenergy">
                  <scalar dataType="xsd:string">2500</scalar>
               </parameter>
               <parameter dictRef="gm:nstxout.compressed">
                  <scalar dataType="xsd:string">500</scalar>
               </parameter>
               <parameter dictRef="gm:compressed.x.precision">
                  <scalar dataType="xsd:string">500</scalar>
               </parameter>
               <parameter dictRef="gm:cutoff.scheme">
                  <scalar dataType="xsd:string">Verlet</scalar>
               </parameter>
               <parameter dictRef="gm:nstlist">
                  <scalar dataType="xsd:string">20</scalar>
               </parameter>
               <parameter dictRef="gm:pbc">
                  <scalar dataType="xsd:string">xyz</scalar>
               </parameter>
               <parameter dictRef="gm:periodic.molecules">
                  <scalar dataType="xsd:string">false</scalar>
               </parameter>
               <parameter dictRef="gm:verlet.buffer.tolerance">
                  <scalar dataType="xsd:string">0.005</scalar>
               </parameter>
               <parameter dictRef="gm:verlet.buffer.pressure.tolerance">
                  <scalar dataType="xsd:string">0.5</scalar>
               </parameter>
               <parameter dictRef="gm:rlist">
                  <scalar dataType="xsd:string">1.222</scalar>
               </parameter>
               <parameter dictRef="gm:coulombtype">
                  <scalar dataType="xsd:string">PME</scalar>
               </parameter>
               <parameter dictRef="gm:coulomb.modifier">
                  <scalar dataType="xsd:string">Potential-shift</scalar>
               </parameter>
               <parameter dictRef="gm:rcoulomb.switch">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:rcoulomb">
                  <scalar dataType="xsd:string">1.2</scalar>
               </parameter>
               <parameter dictRef="gm:epsilon.r">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="gm:epsilon.rf">
                  <scalar dataType="xsd:string">inf</scalar>
               </parameter>
               <parameter dictRef="gm:vdw.type">
                  <scalar dataType="xsd:string">Cut-off</scalar>
               </parameter>
               <parameter dictRef="gm:vdw.modifier">
                  <scalar dataType="xsd:string">Potential-shift</scalar>
               </parameter>
               <parameter dictRef="gm:rvdw.switch">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:rvdw">
                  <scalar dataType="xsd:string">1.2</scalar>
               </parameter>
               <parameter dictRef="gm:dispcorr">
                  <scalar dataType="xsd:string">EnerPres</scalar>
               </parameter>
               <parameter dictRef="gm:table.extension">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="gm:fourierspacing">
                  <scalar dataType="xsd:string">0.12</scalar>
               </parameter>
               <parameter dictRef="gm:fourier.nx">
                  <scalar dataType="xsd:string">40</scalar>
               </parameter>
               <parameter dictRef="gm:fourier.ny">
                  <scalar dataType="xsd:string">40</scalar>
               </parameter>
               <parameter dictRef="gm:fourier.nz">
                  <scalar dataType="xsd:string">40</scalar>
               </parameter>
               <parameter dictRef="gm:pme.order">
                  <scalar dataType="xsd:string">4</scalar>
               </parameter>
               <parameter dictRef="gm:ewald.rtol">
                  <scalar dataType="xsd:string">1e-05</scalar>
               </parameter>
               <parameter dictRef="gm:ewald.rtol.lj">
                  <scalar dataType="xsd:string">0.001</scalar>
               </parameter>
               <parameter dictRef="gm:lj.pme.comb.rule">
                  <scalar dataType="xsd:string">Geometric</scalar>
               </parameter>
               <parameter dictRef="gm:ewald.geometry">
                  <scalar dataType="xsd:string">3d</scalar>
               </parameter>
               <parameter dictRef="gm:epsilon.surface">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:ensemble.temperature.setting">
                  <scalar dataType="xsd:string">constant</scalar>
               </parameter>
               <parameter dictRef="gm:ensemble.temperature">
                  <scalar dataType="xsd:string">298</scalar>
               </parameter>
               <parameter dictRef="gm:tcoupl">
                  <scalar dataType="xsd:string">Nose-Hoover</scalar>
               </parameter>
               <parameter dictRef="gm:nsttcouple">
                  <scalar dataType="xsd:string">25</scalar>
               </parameter>
               <parameter dictRef="gm:nh.chain.length">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="gm:print.nose.hoover.chain.variables">
                  <scalar dataType="xsd:string">false</scalar>
               </parameter>
               <parameter dictRef="gm:pcoupl">
                  <scalar dataType="xsd:string">No</scalar>
               </parameter>
               <parameter dictRef="gm:refcoord.scaling">
                  <scalar dataType="xsd:string">No</scalar>
               </parameter>
               <parameter dictRef="gm:qmmm">
                  <scalar dataType="xsd:string">false</scalar>
               </parameter>
               <parameter dictRef="gm:posres.com">
                  <array dataType="xsd:double" size="3">0.00000e+00 0.00000e+00 0.00000e+00</array>
               </parameter>
               <parameter dictRef="gm:posres.comb">
                  <array dataType="xsd:double" size="3">0.00000e+00 0.00000e+00 0.00000e+00</array>
               </parameter>
               <parameter dictRef="gm:simulated.tempering">
                  <scalar dataType="xsd:string">false</scalar>
               </parameter>
               <parameter dictRef="gm:swapcoords">
                  <scalar dataType="xsd:string">no</scalar>
               </parameter>
               <parameter dictRef="gm:userint1">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:userint2">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:userint3">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:userint4">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:userreal1">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:userreal2">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:userreal3">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:userreal4">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="gm:deform">
                  <matrix cols="3" dataType="xsd:double" rows="3">0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00</matrix>
               </parameter>
               <parameter dictRef="gm:ref.t">
                  <array dataType="xsd:string" size="1">298</array>
               </parameter>
               <parameter dictRef="gm:tau.t">
                  <array dataType="xsd:string" size="1">1</array>
               </parameter>
               <parameter dictRef="gm:annealing">
                  <array dataType="xsd:string" size="1">No</array>
               </parameter>
               <parameter dictRef="gm:annealing.npoints">
                  <array dataType="xsd:string" size="1">0</array>
               </parameter>
               <parameter dictRef="gm:acc">
                  <array dataType="xsd:string" size="3">0 0 0</array>
               </parameter>
               <parameter dictRef="gm:nfreeze">
                  <array dataType="xsd:string" size="3">N N N</array>
               </parameter>
            </parameterList>
            <molecule id="initialization.0">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">43.6622</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">43.6622</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">43.6622</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="17.9100"
                        xFract="0.41019463"
                        y3="41.0800"
                        yFract="0.9408596"
                        z3="2.0200"
                        zFract="0.04626427"/>
                  <atom elementType="O"
                        id="a2"
                        x3="18.1600"
                        xFract="0.41592041"
                        y3="41.0100"
                        yFract="0.93925638"
                        z3="2.9500"
                        zFract="0.06756416"/>
                  <atom elementType="C"
                        id="a3"
                        x3="17.1900"
                        xFract="0.39370439"
                        y3="40.2000"
                        yFract="0.92070487"
                        z3="3.6000"
                        zFract="0.08245118"/>
                  <atom elementType="H"
                        id="a4"
                        x3="16.9800"
                        xFract="0.38889474"
                        y3="39.2900"
                        yFract="0.89986304"
                        z3="3.0400"
                        zFract="0.06962544"/>
                  <atom elementType="H"
                        id="a5"
                        x3="17.6100"
                        xFract="0.4033237"
                        y3="39.9200"
                        yFract="0.914292"
                        z3="4.5700"
                        zFract="0.10466719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="15.8700"
                        xFract="0.36347229"
                        y3="40.9800"
                        yFract="0.93856929"
                        z3="3.6600"
                        zFract="0.08382537"/>
                  <atom elementType="H"
                        id="a7"
                        x3="14.9500"
                        xFract="0.34240144"
                        y3="40.4000"
                        yFract="0.92528549"
                        z3="3.6600"
                        zFract="0.08382537"/>
                  <atom elementType="H"
                        id="a8"
                        x3="15.7700"
                        xFract="0.36118198"
                        y3="41.6000"
                        yFract="0.95276921"
                        z3="2.7700"
                        zFract="0.0634416"/>
                  <atom elementType="N"
                        id="a9"
                        x3="15.7700"
                        xFract="0.36118198"
                        y3="42.0100"
                        yFract="0.96215949"
                        z3="4.7300"
                        zFract="0.10833169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="14.2900"
                        xFract="0.32728539"
                        y3="42.3600"
                        yFract="0.97017558"
                        z3="4.8600"
                        zFract="0.1113091"/>
                  <atom elementType="H"
                        id="a11"
                        x3="13.8600"
                        xFract="0.31743705"
                        y3="42.2700"
                        yFract="0.9681143"
                        z3="3.8700"
                        zFract="0.08863502"/>
                  <atom elementType="H"
                        id="a12"
                        x3="13.7200"
                        xFract="0.31423062"
                        y3="41.7800"
                        yFract="0.95689177"
                        z3="5.5900"
                        zFract="0.12802836"/>
                  <atom elementType="H"
                        id="a13"
                        x3="14.1300"
                        xFract="0.32362089"
                        y3="43.3800"
                        yFract="0.99353674"
                        z3="5.2100"
                        zFract="0.11932518"/>
                  <atom elementType="C"
                        id="a14"
                        x3="16.2200"
                        xFract="0.37148838"
                        y3="41.4900"
                        yFract="0.95024987"
                        z3="6.0700"
                        zFract="0.13902185"/>
                  <atom elementType="H"
                        id="a15"
                        x3="15.8900"
                        xFract="0.36393036"
                        y3="42.2200"
                        yFract="0.96696914"
                        z3="6.8200"
                        zFract="0.15619918"/>
                  <atom elementType="H"
                        id="a16"
                        x3="15.7700"
                        xFract="0.36118198"
                        y3="40.5100"
                        yFract="0.92780483"
                        z3="6.2000"
                        zFract="0.14199926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="17.3100"
                        xFract="0.39645277"
                        y3="41.5200"
                        yFract="0.95093697"
                        z3="6.0400"
                        zFract="0.13833476"/>
                  <atom elementType="C"
                        id="a18"
                        x3="16.4400"
                        xFract="0.37652706"
                        y3="43.2500"
                        yFract="0.99055934"
                        z3="4.4000"
                        zFract="0.10077367"/>
                  <atom elementType="H"
                        id="a19"
                        x3="15.7800"
                        xFract="0.36141101"
                        y3="43.7800"
                        yFract="1.00269799"
                        z3="3.7200"
                        zFract="0.08519955"/>
                  <atom elementType="H"
                        id="a20"
                        x3="16.6300"
                        xFract="0.38087865"
                        y3="43.7900"
                        yFract="1.00292702"
                        z3="5.3300"
                        zFract="0.12207356"/>
                  <atom elementType="H"
                        id="a21"
                        x3="17.3400"
                        xFract="0.39713986"
                        y3="43.0300"
                        yFract="0.98552066"
                        z3="3.8200"
                        zFract="0.08748987"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7700"
                        xFract="0.01763539"
                        y3="42.4000"
                        yFract="0.9710917"
                        z3="33.6200"
                        zFract="0.77000243"/>
                  <atom elementType="O"
                        id="a23"
                        x3="1.6900"
                        xFract="0.03870625"
                        y3="42.7200"
                        yFract="0.97842069"
                        z3="33.6300"
                        zFract="0.77023146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.0200"
                        xFract="0.04626427"
                        y3="43.7400"
                        yFract="1.00178186"
                        z3="34.5500"
                        zFract="0.79130232"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.1900"
                        xFract="0.0272547"
                        y3="44.4200"
                        yFract="1.01735597"
                        z3="34.7300"
                        zFract="0.79542488"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4200"
                        xFract="0.05542552"
                        y3="43.3400"
                        yFract="0.99262062"
                        z3="35.4800"
                        zFract="0.81260221"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.0900"
                        xFract="0.0707706"
                        y3="44.6000"
                        yFract="1.02147853"
                        z3="33.9700"
                        zFract="0.77801851"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.1800"
                        xFract="0.07283188"
                        y3="45.5700"
                        yFract="1.04369455"
                        z3="34.4500"
                        zFract="0.78901201"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.7600"
                        xFract="0.06321257"
                        y3="44.7400"
                        yFract="1.02468497"
                        z3="32.9400"
                        zFract="0.75442832"/>
                  <atom elementType="N"
                        id="a30"
                        x3="4.5100"
                        xFract="0.10329301"
                        y3="44.1300"
                        yFract="1.01071407"
                        z3="33.7000"
                        zFract="0.77183468"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.5200"
                        xFract="0.10352204"
                        y3="42.9900"
                        yFract="0.98460453"
                        z3="32.8600"
                        zFract="0.75259607"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.5800"
                        xFract="0.12779933"
                        y3="42.8400"
                        yFract="0.98116907"
                        z3="32.6800"
                        zFract="0.74847351"/>
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                        yFract="0.91177265"
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                        zFract="0.31652093"/>
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                        zFract="0.26979859"/>
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                        yFract="0.98414647"
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                        x3="35.1600"
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                        zFract="0.28033402"/>
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                        xFract="0.84924717"
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                        yFract="0.99880446"
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                        zFract="0.30942096"/>
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                        x3="37.8100"
                        xFract="0.86596644"
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                        yFract="1.03063978"
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                        zFract="0.28468561"/>
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                        zFract="0.39210118"/>
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                        yFract="0.73496068"
                        z3="17.6100"
                        zFract="0.4033237"/>
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                        xFract="0.59754204"
                        y3="34.1700"
                        yFract="0.78259914"
                        z3="17.2900"
                        zFract="0.3959947"/>
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                        yFract="0.78237011"
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                        zFract="0.41523331"/>
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                        yFract="0.80710546"
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                        zFract="0.39622374"/>
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                        yFract="0.7793927"
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                        zFract="0.3664497"/>
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                        yFract="0.75694766"
                        z3="15.9000"
                        zFract="0.36415939"/>
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                        zFract="0.34034016"/>
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                        yFract="0.84146012"
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                        zFract="0.36072392"/>
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                        yFract="0.8361924"
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                        y3="36.4900"
                        yFract="0.83573434"
                        z3="37.4100"
                        zFract="0.8568052"/>
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                        y3="37.5600"
                        yFract="0.86024067"
                        z3="37.3200"
                        zFract="0.85474392"/>
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                        yFract="0.86115679"
                        z3="38.3100"
                        zFract="0.877418"/>
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                        yFract="0.88268571"
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                        zFract="0.84901814"/>
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                        z3="35.4000"
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                        y3="38.6200"
                        yFract="0.88451796"
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                        zFract="0.8302376"/>
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                        x3="36.1500"
                        xFract="0.82794729"
                        y3="38.3300"
                        yFract="0.87787606"
                        z3="35.9000"
                        zFract="0.82222151"/>
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                        id="a9669"
                        x3="36.9300"
                        xFract="0.84581171"
                        y3="38.4400"
                        yFract="0.8803954"
                        z3="38.5200"
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                        y3="39.4500"
                        yFract="0.90352754"
                        z3="38.8400"
                        zFract="0.88955664"/>
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                        x3="34.7200"
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                        yFract="0.90856622"
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                        yFract="0.90994041"
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                        zFract="0.81855701"/>
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                        yFract="0.94063057"
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                        zFract="0.81466348"/>
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                        yFract="0.91818552"
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                        xFract="0.09504789"
                        y3="1.2300"
                        yFract="0.02817082"
                        z3="8.6400"
                        zFract="0.19788284"/>
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                        y3="2.1100"
                        yFract="0.04832555"
                        z3="8.9900"
                        zFract="0.20589892"/>
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                        yFract="0.04763846"
                        z3="9.6400"
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                        yFract="0.05611261"
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                        zFract="0.2049828"/>
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                        x3="5.9000"
                        xFract="0.13512833"
                        y3="1.0700"
                        yFract="0.02450632"
                        z3="10.0500"
                        zFract="0.23017622"/>
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                        id="a9685"
                        x3="5.5600"
                        xFract="0.12734127"
                        y3="3.0000"
                        yFract="0.06870932"
                        z3="10.8800"
                        zFract="0.24918579"/>
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                        x3="4.6800"
                        xFract="0.10718654"
                        y3="2.7100"
                        yFract="0.06206742"
                        z3="11.5300"
                        zFract="0.26407281"/>
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                        id="a9687"
                        x3="5.2800"
                        xFract="0.1209284"
                        y3="4.0500"
                        yFract="0.09275758"
                        z3="10.5700"
                        zFract="0.24208583"/>
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                        x3="6.7400"
                        xFract="0.15436694"
                        y3="3.0600"
                        yFract="0.0700835"
                        z3="11.7600"
                        zFract="0.26934053"/>
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                        id="a9689"
                        x3="7.5700"
                        xFract="0.17337651"
                        y3="3.0400"
                        yFract="0.06962544"
                        z3="11.2100"
                        zFract="0.25674382"/>
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                        id="a9690"
                        x3="7.6200"
                        xFract="0.17452167"
                        y3="0.2200"
                        yFract="0.00503868"
                        z3="11.9600"
                        zFract="0.27392115"/>
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                        id="a9691"
                        x3="7.2700"
                        xFract="0.16650558"
                        y3="0.2200"
                        yFract="0.00503868"
                        z3="13.0900"
                        zFract="0.29980166"/>
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                        id="a9692"
                        x3="8.0800"
                        xFract="0.1850571"
                        y3="0.4100"
                        yFract="0.00939027"
                        z3="10.8900"
                        zFract="0.24941483"/>
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                        id="a9693"
                        x3="6.8100"
                        xFract="0.15597015"
                        y3="4.1700"
                        yFract="0.09550595"
                        z3="12.7200"
                        zFract="0.29132751"/>
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                        id="a9694"
                        x3="6.9000"
                        xFract="0.15803143"
                        y3="5.1500"
                        yFract="0.117951"
                        z3="12.1600"
                        zFract="0.27850177"/>
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                        id="a9695"
                        x3="5.8600"
                        xFract="0.1342122"
                        y3="4.2200"
                        yFract="0.09665111"
                        z3="13.3300"
                        zFract="0.3052984"/>
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                        id="a9696"
                        x3="8.0700"
                        xFract="0.18482807"
                        y3="4.1500"
                        yFract="0.09504789"
                        z3="13.5700"
                        zFract="0.31079515"/>
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                        id="a9697"
                        x3="8.1900"
                        xFract="0.18757644"
                        y3="3.1900"
                        yFract="0.07306091"
                        z3="14.1300"
                        zFract="0.32362089"/>
                  <atom elementType="H"
                        id="a9698"
                        x3="8.9700"
                        xFract="0.20544086"
                        y3="4.2600"
                        yFract="0.09756723"
                        z3="12.9100"
                        zFract="0.2956791"/>
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                        id="a9699"
                        x3="8.1700"
                        xFract="0.18711838"
                        y3="5.1400"
                        yFract="0.11772197"
                        z3="14.6500"
                        zFract="0.3355305"/>
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                        id="a9700"
                        x3="8.1000"
                        xFract="0.18551516"
                        y3="4.8300"
                        yFract="0.110622"
                        z3="15.5600"
                        zFract="0.35637233"/>
               </atomArray>
               <bondArray/>
               <formula concise="C2500H5600N800O800">
                  <atomArray count="2500 5600 800 800" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">54031.62999999935</scalar>
               </property>
               <propertyList/>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="averages">
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">G96Bond</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">5.07637e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">G96Angle</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">1.79879e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">2.32700e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Improper Dih.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">8.62650e+02</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-5.79564e+02</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Coulomb-14</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-1.76356e+05</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">LJ (SR)</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-2.54063e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Disper. corr.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-1.89330e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Coulomb (SR)</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">1.41105e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Coul. recip.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">1.26997e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Potential</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-1.62601e+05</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Kinetic En.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">2.91091e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Total Energy</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-1.33492e+05</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Conserved En.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-3.37173e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Temperature</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">2.97997e+02</scalar>
                  </property>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
