<?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">26397</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">-570427937</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">45.1879</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">45.1879</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">45.1879</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="21.2700"
                        xFract="0.47070123"
                        y3="35.1000"
                        yFract="0.77675661"
                        z3="36.9600"
                        zFract="0.81791807"/>
                  <atom elementType="O"
                        id="a2"
                        x3="21.3900"
                        xFract="0.47335681"
                        y3="35.8400"
                        yFract="0.79313267"
                        z3="37.5800"
                        zFract="0.83163856"/>
                  <atom elementType="C"
                        id="a3"
                        x3="21.6600"
                        xFract="0.47933186"
                        y3="35.3500"
                        yFract="0.78228906"
                        z3="38.9100"
                        zFract="0.86107122"/>
                  <atom elementType="H"
                        id="a4"
                        x3="20.9100"
                        xFract="0.46273449"
                        y3="34.6400"
                        yFract="0.76657689"
                        z3="39.2500"
                        zFract="0.86859535"/>
                  <atom elementType="H"
                        id="a5"
                        x3="22.6300"
                        xFract="0.50079778"
                        y3="34.8600"
                        yFract="0.77144545"
                        z3="38.9700"
                        zFract="0.86239901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="21.6400"
                        xFract="0.47888926"
                        y3="36.5300"
                        yFract="0.80840225"
                        z3="39.8400"
                        zFract="0.88165195"/>
                  <atom elementType="H"
                        id="a7"
                        x3="20.6900"
                        xFract="0.45786593"
                        y3="37.0500"
                        yFract="0.81990975"
                        z3="39.6800"
                        zFract="0.87811118"/>
                  <atom elementType="H"
                        id="a8"
                        x3="22.4300"
                        xFract="0.49637182"
                        y3="37.1800"
                        yFract="0.82278663"
                        z3="39.4600"
                        zFract="0.87324262"/>
                  <atom elementType="N"
                        id="a9"
                        x3="21.9000"
                        xFract="0.48464301"
                        y3="36.4000"
                        yFract="0.80552537"
                        z3="41.3400"
                        zFract="0.91484667"/>
                  <atom elementType="C"
                        id="a10"
                        x3="21.6500"
                        xFract="0.47911056"
                        y3="37.6800"
                        yFract="0.83385154"
                        z3="42.0000"
                        zFract="0.92945235"/>
                  <atom elementType="H"
                        id="a11"
                        x3="20.5800"
                        xFract="0.45543165"
                        y3="37.8700"
                        yFract="0.83805621"
                        z3="41.9900"
                        zFract="0.92923106"/>
                  <atom elementType="H"
                        id="a12"
                        x3="21.9100"
                        xFract="0.48486431"
                        y3="37.6300"
                        yFract="0.83274505"
                        z3="43.0600"
                        zFract="0.95290996"/>
                  <atom elementType="H"
                        id="a13"
                        x3="22.2500"
                        xFract="0.49238845"
                        y3="38.3800"
                        yFract="0.84934241"
                        z3="41.4200"
                        zFract="0.91661706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="21.0100"
                        xFract="0.46494747"
                        y3="35.4100"
                        yFract="0.78361685"
                        z3="41.9500"
                        zFract="0.92834586"/>
                  <atom elementType="H"
                        id="a15"
                        x3="21.5700"
                        xFract="0.47734017"
                        y3="34.9000"
                        yFract="0.77233065"
                        z3="42.7400"
                        zFract="0.94582842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="20.2000"
                        xFract="0.44702232"
                        y3="35.9500"
                        yFract="0.79556695"
                        z3="42.4500"
                        zFract="0.93941077"/>
                  <atom elementType="H"
                        id="a17"
                        x3="20.6600"
                        xFract="0.45720204"
                        y3="34.7100"
                        yFract="0.76812598"
                        z3="41.1900"
                        zFract="0.9115272"/>
                  <atom elementType="C"
                        id="a18"
                        x3="23.2800"
                        xFract="0.51518216"
                        y3="36.0500"
                        yFract="0.79777994"
                        z3="41.5600"
                        zFract="0.91971523"/>
                  <atom elementType="H"
                        id="a19"
                        x3="23.6100"
                        xFract="0.522485"
                        y3="36.4100"
                        yFract="0.80574667"
                        z3="42.5300"
                        zFract="0.94118116"/>
                  <atom elementType="H"
                        id="a20"
                        x3="23.3500"
                        xFract="0.51673125"
                        y3="34.9600"
                        yFract="0.77365844"
                        z3="41.5500"
                        zFract="0.91949394"/>
                  <atom elementType="H"
                        id="a21"
                        x3="23.9000"
                        xFract="0.52890265"
                        y3="36.4700"
                        yFract="0.80707446"
                        z3="40.7600"
                        zFract="0.90201138"/>
                  <atom elementType="H"
                        id="a22"
                        x3="10.8400"
                        xFract="0.23988723"
                        y3="16.7700"
                        yFract="0.37111705"
                        z3="42.7600"
                        zFract="0.94627102"/>
                  <atom elementType="O"
                        id="a23"
                        x3="10.4300"
                        xFract="0.230814"
                        y3="16.2600"
                        yFract="0.35983084"
                        z3="42.0400"
                        zFract="0.93033755"/>
                  <atom elementType="C"
                        id="a24"
                        x3="9.5600"
                        xFract="0.21156106"
                        y3="17.1400"
                        yFract="0.37930508"
                        z3="41.2400"
                        zFract="0.91263369"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.5700"
                        xFract="0.18965254"
                        y3="17.1000"
                        yFract="0.37841989"
                        z3="41.7000"
                        zFract="0.92281341"/>
                  <atom elementType="H"
                        id="a26"
                        x3="9.7800"
                        xFract="0.21642962"
                        y3="18.2100"
                        yFract="0.40298398"
                        z3="41.3200"
                        zFract="0.91440408"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.6400"
                        xFract="0.21333144"
                        y3="16.8300"
                        yFract="0.37244484"
                        z3="39.7900"
                        zFract="0.88054546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="10.6400"
                        xFract="0.23546126"
                        y3="17.0500"
                        yFract="0.3773134"
                        z3="39.4100"
                        zFract="0.87213612"/>
                  <atom elementType="H"
                        id="a29"
                        x3="8.9900"
                        xFract="0.19894706"
                        y3="17.5200"
                        yFract="0.38771441"
                        z3="39.2400"
                        zFract="0.86837406"/>
                  <atom elementType="N"
                        id="a30"
                        x3="9.3100"
                        xFract="0.20602861"
                        y3="15.3400"
                        yFract="0.33947141"
                        z3="39.4600"
                        zFract="0.87324262"/>
                  <atom elementType="C"
                        id="a31"
                        x3="10.5000"
                        xFract="0.23236309"
                        y3="14.4700"
                        yFract="0.32021847"
                        z3="39.6000"
                        zFract="0.87634079"/>
                  <atom elementType="H"
                        id="a32"
                        x3="11.2900"
                        xFract="0.24984564"
                        y3="14.9400"
                        yFract="0.33061948"
                        z3="39.0000"
                        zFract="0.8630629"/>
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                        zFract="0.25891887"/>
                  <atom elementType="O"
                        id="a9960"
                        x3="19.4200"
                        xFract="0.42976106"
                        y3="15.6500"
                        yFract="0.34633165"
                        z3="12.6100"
                        zFract="0.279057"/>
                  <atom elementType="C"
                        id="a9961"
                        x3="20.4600"
                        xFract="0.45277608"
                        y3="16.6400"
                        yFract="0.36824017"
                        z3="12.6800"
                        zFract="0.28060609"/>
                  <atom elementType="H"
                        id="a9962"
                        x3="21.4400"
                        xFract="0.4744633"
                        y3="16.1700"
                        yFract="0.35783916"
                        z3="12.6000"
                        zFract="0.27883571"/>
                  <atom elementType="H"
                        id="a9963"
                        x3="20.3700"
                        xFract="0.45078439"
                        y3="17.3300"
                        yFract="0.38350974"
                        z3="11.8400"
                        zFract="0.26201704"/>
                  <atom elementType="C"
                        id="a9964"
                        x3="20.2700"
                        xFract="0.44857141"
                        y3="17.3200"
                        yFract="0.38328845"
                        z3="14.0900"
                        zFract="0.31180913"/>
                  <atom elementType="H"
                        id="a9965"
                        x3="19.2300"
                        xFract="0.4255564"
                        y3="17.6200"
                        yFract="0.38992739"
                        z3="14.2300"
                        zFract="0.31490731"/>
                  <atom elementType="H"
                        id="a9966"
                        x3="20.4100"
                        xFract="0.45166958"
                        y3="16.4500"
                        yFract="0.36403551"
                        z3="14.7200"
                        zFract="0.32575092"/>
                  <atom elementType="N"
                        id="a9967"
                        x3="21.3000"
                        xFract="0.47136512"
                        y3="18.3600"
                        yFract="0.40630346"
                        z3="14.5000"
                        zFract="0.32088236"/>
                  <atom elementType="C"
                        id="a9968"
                        x3="22.1000"
                        xFract="0.48906898"
                        y3="18.1700"
                        yFract="0.40209879"
                        z3="15.7400"
                        zFract="0.34832333"/>
                  <atom elementType="H"
                        id="a9969"
                        x3="21.4300"
                        xFract="0.474242"
                        y3="18.1700"
                        yFract="0.40209879"
                        z3="16.6000"
                        zFract="0.36735498"/>
                  <atom elementType="H"
                        id="a9970"
                        x3="22.8200"
                        xFract="0.50500245"
                        y3="18.9800"
                        yFract="0.42002394"
                        z3="15.8100"
                        zFract="0.34987242"/>
                  <atom elementType="H"
                        id="a9971"
                        x3="22.6600"
                        xFract="0.50146167"
                        y3="17.2500"
                        yFract="0.38173936"
                        z3="15.5900"
                        zFract="0.34500386"/>
                  <atom elementType="C"
                        id="a9972"
                        x3="21.9800"
                        xFract="0.4864134"
                        y3="19.1100"
                        yFract="0.42290082"
                        z3="13.4100"
                        zFract="0.29676086"/>
                  <atom elementType="H"
                        id="a9973"
                        x3="22.1300"
                        xFract="0.48973287"
                        y3="18.5000"
                        yFract="0.40940163"
                        z3="12.5200"
                        zFract="0.27706532"/>
                  <atom elementType="H"
                        id="a9974"
                        x3="22.8900"
                        xFract="0.50655153"
                        y3="19.5700"
                        yFract="0.43308054"
                        z3="13.8000"
                        zFract="0.30539149"/>
                  <atom elementType="C"
                        id="a9975"
                        x3="21.2400"
                        xFract="0.47003733"
                        y3="20.3100"
                        yFract="0.4494566"
                        z3="12.8400"
                        zFract="0.28414686"/>
                  <atom elementType="H"
                        id="a9976"
                        x3="21.0100"
                        xFract="0.46494747"
                        y3="21.0500"
                        yFract="0.46583267"
                        z3="13.6100"
                        zFract="0.30118682"/>
                  <atom elementType="H"
                        id="a9977"
                        x3="20.2500"
                        xFract="0.44812881"
                        y3="20.0300"
                        yFract="0.44326025"
                        z3="12.4800"
                        zFract="0.27618013"/>
                  <atom elementType="O"
                        id="a9978"
                        x3="22.0400"
                        xFract="0.48774119"
                        y3="20.8700"
                        yFract="0.4618493"
                        z3="11.7400"
                        zFract="0.25980406"/>
                  <atom elementType="H"
                        id="a9979"
                        x3="22.7400"
                        xFract="0.50323206"
                        y3="21.4400"
                        yFract="0.4744633"
                        z3="12.0900"
                        zFract="0.2675495"/>
                  <atom elementType="H"
                        id="a9980"
                        x3="2.2800"
                        xFract="0.05045598"
                        y3="11.1500"
                        yFract="0.24674747"
                        z3="26.1800"
                        zFract="0.57935863"/>
                  <atom elementType="O"
                        id="a9981"
                        x3="3.0700"
                        xFract="0.06793854"
                        y3="11.5000"
                        yFract="0.25449291"
                        z3="26.6100"
                        zFract="0.58887446"/>
                  <atom elementType="C"
                        id="a9982"
                        x3="3.2000"
                        xFract="0.07081542"
                        y3="10.7000"
                        yFract="0.23678905"
                        z3="27.8200"
                        zFract="0.61565154"/>
                  <atom elementType="H"
                        id="a9983"
                        x3="3.6000"
                        xFract="0.07966734"
                        y3="9.7400"
                        yFract="0.21554443"
                        z3="27.5300"
                        zFract="0.60923389"/>
                  <atom elementType="H"
                        id="a9984"
                        x3="3.8100"
                        xFract="0.08431461"
                        y3="11.2100"
                        yFract="0.24807526"
                        z3="28.5600"
                        zFract="0.6320276"/>
                  <atom elementType="C"
                        id="a9985"
                        x3="1.7500"
                        xFract="0.03872718"
                        y3="10.6200"
                        yFract="0.23501867"
                        z3="28.4600"
                        zFract="0.62981462"/>
                  <atom elementType="H"
                        id="a9986"
                        x3="1.0100"
                        xFract="0.02235112"
                        y3="10.1900"
                        yFract="0.22550284"
                        z3="27.7800"
                        zFract="0.61476634"/>
                  <atom elementType="H"
                        id="a9987"
                        x3="1.8500"
                        xFract="0.04094016"
                        y3="9.8000"
                        yFract="0.21687222"
                        z3="29.1600"
                        zFract="0.64530549"/>
                  <atom elementType="N"
                        id="a9988"
                        x3="1.1700"
                        xFract="0.02589189"
                        y3="11.8500"
                        yFract="0.26223834"
                        z3="29.0600"
                        zFract="0.64309251"/>
                  <atom elementType="C"
                        id="a9989"
                        x3="1.8500"
                        xFract="0.04094016"
                        y3="12.4100"
                        yFract="0.27463104"
                        z3="30.2300"
                        zFract="0.6689844"/>
                  <atom elementType="H"
                        id="a9990"
                        x3="2.4000"
                        xFract="0.05311156"
                        y3="11.6300"
                        yFract="0.25736978"
                        z3="30.7500"
                        zFract="0.6804919"/>
                  <atom elementType="H"
                        id="a9991"
                        x3="1.1600"
                        xFract="0.02567059"
                        y3="12.9400"
                        yFract="0.28635984"
                        z3="30.8900"
                        zFract="0.68359008"/>
                  <atom elementType="H"
                        id="a9992"
                        x3="2.5600"
                        xFract="0.05665233"
                        y3="13.1400"
                        yFract="0.29078581"
                        z3="29.8400"
                        zFract="0.66035377"/>
                  <atom elementType="C"
                        id="a9993"
                        x3="0.2900"
                        xFract="0.00641765"
                        y3="12.6600"
                        yFract="0.2801635"
                        z3="28.1200"
                        zFract="0.62229048"/>
                  <atom elementType="H"
                        id="a9994"
                        x3="-0.7100"
                        xFract="-0.01571217"
                        y3="12.5300"
                        yFract="0.27728662"
                        z3="28.5500"
                        zFract="0.6318063"/>
                  <atom elementType="H"
                        id="a9995"
                        x3="0.2100"
                        xFract="0.00464726"
                        y3="12.4800"
                        yFract="0.27618013"
                        z3="27.0400"
                        zFract="0.59839028"/>
                  <atom elementType="C"
                        id="a9996"
                        x3="0.4800"
                        xFract="0.01062231"
                        y3="14.1700"
                        yFract="0.31357952"
                        z3="28.3000"
                        zFract="0.62627385"/>
                  <atom elementType="H"
                        id="a9997"
                        x3="1.5300"
                        xFract="0.03385862"
                        y3="14.3600"
                        yFract="0.31778419"
                        z3="28.0700"
                        zFract="0.62118399"/>
                  <atom elementType="H"
                        id="a9998"
                        x3="0.2400"
                        xFract="0.00531116"
                        y3="14.5600"
                        yFract="0.32221015"
                        z3="29.2900"
                        zFract="0.64818237"/>
                  <atom elementType="O"
                        id="a9999"
                        x3="-0.2800"
                        xFract="-0.00619635"
                        y3="14.9000"
                        yFract="0.32973429"
                        z3="27.3200"
                        zFract="0.60458663"/>
                  <atom elementType="H"
                        id="a10000"
                        x3="-0.2400"
                        xFract="-0.00531116"
                        y3="15.8600"
                        yFract="0.35097891"
                        z3="27.4400"
                        zFract="0.6072422"/>
               </atomArray>
               <bondArray/>
               <formula concise="C2600H6000N800O600">
                  <atomArray count="2600 6000 800 600" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">52032.81999999911</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">4.86616e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">G96Angle</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">1.88324e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">2.63918e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Improper Dih.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">7.76025e+02</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-1.45309e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Coulomb-14</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-2.12729e+05</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">LJ (SR)</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-2.06628e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Disper. corr.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-2.04691e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Coulomb (SR)</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">1.83052e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Coul. recip.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">1.28683e+03</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Potential</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-1.90186e+05</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Kinetic En.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">3.27012e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Total Energy</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-1.57485e+05</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Conserved En.</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">-7.79554e+04</scalar>
                  </property>
                  <property>
                     <scalar dataType="xsd:string" dictRef="x:label">Temperature</scalar>
                     <scalar dataType="xsd:double" dictRef="x:value">2.97992e+02</scalar>
                  </property>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
