<?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">13997</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">-1118486567</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">1.224</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">32</scalar>
</parameter>
<parameter dictRef="gm:fourier.ny">
<scalar dataType="xsd:string">32</scalar>
</parameter>
<parameter dictRef="gm:fourier.nz">
<scalar dataType="xsd:string">32</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">36.7483</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">36.7483</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">36.7483</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="24.4400" xFract="0.66506478" y3="14.8800" yFract="0.40491669" z3="16.0100" zFract="0.43566641"/>
<atom elementType="O" id="a2" x3="24.2500" xFract="0.65989447" y3="13.9600" yFract="0.37988152" z3="16.2600" zFract="0.44246945"/>
<atom elementType="C" id="a3" x3="25.4200" xFract="0.69173268" y3="13.2200" yFract="0.35974453" z3="16.4500" zFract="0.44763975"/>
<atom elementType="H" id="a4" x3="26.1600" xFract="0.71186966" y3="13.6800" yFract="0.37226212" z3="17.1000" zFract="0.46532765"/>
<atom elementType="H" id="a5" x3="25.1100" xFract="0.68329691" y3="12.3900" yFract="0.33715845" z3="17.0900" zFract="0.46505553"/>
<atom elementType="C" id="a6" x3="25.9000" xFract="0.70479451" y3="12.6600" yFract="0.34450573" z3="15.1300" zFract="0.41171973"/>
<atom elementType="H" id="a7" x3="26.0300" xFract="0.70833209" y3="13.5000" yFract="0.36736393" z3="14.4600" zFract="0.39348759"/>
<atom elementType="H" id="a8" x3="25.1500" xFract="0.6843854" y3="11.9600" yFract="0.32545723" z3="14.7400" zFract="0.40110699"/>
<atom elementType="N" id="a9" x3="27.1800" xFract="0.73962605" y3="11.9000" yFract="0.3238245" z3="15.1900" zFract="0.41335245"/>
<atom elementType="C" id="a10" x3="27.3200" xFract="0.74343575" y3="11.1000" yFract="0.30205479" z3="13.9100" zFract="0.37852091"/>
<atom elementType="H" id="a11" x3="27.0700" xFract="0.73663271" y3="11.8500" yFract="0.3224639" z3="13.1600" zFract="0.3581118"/>
<atom elementType="H" id="a12" x3="28.3300" xFract="0.77092002" y3="10.7200" yFract="0.29171417" z3="13.7800" zFract="0.37498333"/>
<atom elementType="H" id="a13" x3="26.6100" xFract="0.72411513" y3="10.2700" yFract="0.27946871" z3="13.8700" zFract="0.37743243"/>
<atom elementType="C" id="a14" x3="28.3900" xFract="0.77255274" y3="12.7500" yFract="0.34695483" z3="15.3400" zFract="0.41743428"/>
<atom elementType="H" id="a15" x3="28.4100" xFract="0.77309699" y3="13.5000" yFract="0.36736393" z3="14.5500" zFract="0.39593668"/>
<atom elementType="H" id="a16" x3="28.3600" xFract="0.77173638" y3="13.2300" yFract="0.36001665" z3="16.3200" zFract="0.44410218"/>
<atom elementType="H" id="a17" x3="29.3200" xFract="0.79786004" y3="12.2100" yFract="0.33226027" z3="15.1800" zFract="0.41308033"/>
<atom elementType="C" id="a18" x3="27.1600" xFract="0.73908181" y3="10.9600" yFract="0.29824509" z3="16.3600" zFract="0.44519066"/>
<atom elementType="H" id="a19" x3="26.1500" xFract="0.71159754" y3="10.5800" yFract="0.28790447" z3="16.4900" zFract="0.44872824"/>
<atom elementType="H" id="a20" x3="27.8400" xFract="0.75758607" y3="10.1400" yFract="0.27593113" z3="16.1700" zFract="0.44002035"/>
<atom elementType="H" id="a21" x3="27.4700" xFract="0.74751757" y3="11.4200" yFract="0.31076267" z3="17.3000" zFract="0.47077008"/>
<atom elementType="H" id="a22" x3="5.7800" xFract="0.15728619" y3="17.5400" yFract="0.47730099" z3="5.0800" zFract="0.13823769"/>
<atom elementType="O" id="a23" x3="6.1100" xFract="0.16626619" y3="16.8500" yFract="0.45852461" z3="5.6800" zFract="0.15456497"/>
<atom elementType="C" id="a24" x3="7.5000" xFract="0.20409107" y3="17.2100" yFract="0.46832098" z3="5.9500" zFract="0.16191225"/>
<atom elementType="H" id="a25" x3="8.0400" xFract="0.21878563" y3="17.6400" yFract="0.48002221" z3="5.1000" zFract="0.13878193"/>
<atom elementType="H" id="a26" x3="7.4800" xFract="0.20354683" y3="18.0100" yFract="0.4900907" z3="6.6900" zFract="0.18204924"/>
<atom elementType="C" id="a27" x3="8.2600" xFract="0.2247723" y3="15.9500" yFract="0.43403368" z3="6.4000" zFract="0.17415772"/>
<atom elementType="H" id="a28" x3="8.5000" xFract="0.23130322" y3="15.4200" yFract="0.41961125" z3="5.4800" zFract="0.14912254"/>
<atom elementType="H" id="a29" x3="7.6300" xFract="0.20762865" y3="15.2700" yFract="0.41552943" z3="6.9600" zFract="0.18939652"/>
<atom elementType="N" id="a30" x3="9.5700" xFract="0.26042021" y3="16.2200" yFract="0.44138096" z3="7.2300" zFract="0.19674379"/>
<atom elementType="C" id="a31" x3="9.3500" xFract="0.25443354" y3="16.6800" yFract="0.45389855" z3="8.6500" zFract="0.23538504"/>
<atom elementType="H" id="a32" x3="8.6800" xFract="0.2362014" y3="17.5100" yFract="0.47648463" z3="8.4700" zFract="0.23048685"/>
<atom elementType="H" id="a33" x3="8.8900" xFract="0.24191595" y3="15.8600" yFract="0.43158459" z3="9.2000" zFract="0.25035172"/>
<atom elementType="H" id="a34" x3="10.3100" xFract="0.2805572" y3="16.8600" yFract="0.45879673" z3="9.1400" zFract="0.24871899"/>
<atom elementType="C" id="a35" x3="10.3400" xFract="0.28137356" y3="15.0000" yFract="0.40818215" z3="7.3600" zFract="0.20028137"/>
<atom elementType="H" id="a36" x3="10.5900" xFract="0.2881766" y3="14.6100" yFract="0.39756941" z3="6.3800" zFract="0.17361347"/>
<atom elementType="H" id="a37" x3="11.2400" xFract="0.30586449" y3="15.1500" yFract="0.41226397" z3="7.9500" zFract="0.21633654"/>
<atom elementType="H" id="a38" x3="9.6300" xFract="0.26205294" y3="14.2900" yFract="0.38886153" z3="7.7900" zFract="0.2119826"/>
<atom elementType="C" id="a39" x3="10.4200" xFract="0.28355053" y3="17.1600" yFract="0.46696038" z3="6.6300" zFract="0.18041651"/>
<atom elementType="H" id="a40" x3="11.4500" xFract="0.31157904" y3="16.9000" yFract="0.45988522" z3="6.8400" zFract="0.18613106"/>
<atom elementType="H" id="a41" x3="10.2800" xFract="0.27974083" y3="17.0900" yFract="0.46505553" z3="5.5500" zFract="0.15102739"/>
<atom elementType="H" id="a42" x3="10.0800" xFract="0.2742984" y3="18.1100" yFract="0.49281191" z3="7.0600" zFract="0.19211773"/>
<atom elementType="H" id="a43" x3="32.6900" xFract="0.88956496" y3="7.5800" yFract="0.20626805" z3="25.6300" zFract="0.69744723"/>
<atom elementType="O" id="a44" x3="33.5500" xFract="0.9129674" y3="7.1300" yFract="0.19402258" z3="25.6000" zFract="0.69663086"/>
<atom elementType="C" id="a45" x3="33.6600" xFract="0.91596074" y3="6.2800" yFract="0.17089226" z3="24.4300" zFract="0.66479266"/>
<atom elementType="H" id="a46" x3="33.4600" xFract="0.91051831" y3="6.7700" yFract="0.18422621" z3="23.4800" zFract="0.63894112"/>
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<atom elementType="H" id="a5781" x3="29.3400" xFract="0.79840428" y3="6.8900" yFract="0.18749167" z3="25.5100" zFract="0.69418177"/>
<atom elementType="C" id="a5782" x3="30.5900" xFract="0.83241946" y3="8.5100" yFract="0.23157534" z3="24.8300" zFract="0.67567751"/>
<atom elementType="N" id="a5783" x3="31.2500" xFract="0.85037947" y3="9.5100" yFract="0.25878748" z3="25.4500" zFract="0.69254904"/>
<atom elementType="H" id="a5784" x3="30.3600" xFract="0.82616067" y3="8.5300" yFract="0.23211958" z3="23.7700" zFract="0.64683264"/>
<atom elementType="H" id="a5785" x3="20.4800" xFract="0.55730469" y3="16.5800" yFract="0.45117733" z3="4.1900" zFract="0.11401888"/>
<atom elementType="C" id="a5786" x3="19.7900" xFract="0.53852831" y3="16.6900" yFract="0.45417067" z3="5.0200" zFract="0.13660496"/>
<atom elementType="N" id="a5787" x3="18.4800" xFract="0.50288041" y3="16.9700" yFract="0.46179007" z3="4.7700" zFract="0.12980192"/>
<atom elementType="C" id="a5788" x3="17.8900" xFract="0.48682524" y3="17.0000" yFract="0.46260643" z3="5.9900" zFract="0.16300074"/>
<atom elementType="H" id="a5789" x3="16.8100" xFract="0.45743613" y3="17.0900" yFract="0.46505553" z3="6.0600" zFract="0.16490559"/>
<atom elementType="C" id="a5790" x3="18.8600" xFract="0.51322102" y3="16.7000" yFract="0.45444279" z3="6.9200" zFract="0.18830803"/>
<atom elementType="N" id="a5791" x3="20.0800" xFract="0.54641983" y3="16.4200" yFract="0.44682339" z3="6.3300" zFract="0.17225287"/>
<atom elementType="H" id="a5792" x3="18.8200" xFract="0.51213253" y3="16.7800" yFract="0.45661976" z3="8.0100" zFract="0.21796927"/>
<atom elementType="H" id="a5793" x3="2.6700" xFract="0.07265642" y3="28.2600" yFract="0.76901517" z3="10.2900" zFract="0.28001295"/>
<atom elementType="C" id="a5794" x3="2.5600" xFract="0.06966309" y3="29.0600" yFract="0.79078488" z3="11.0200" zFract="0.29987782"/>
<atom elementType="N" id="a5795" x3="3.4700" xFract="0.09442614" y3="30.0800" yFract="0.81854127" z3="11.0000" zFract="0.29933357"/>
<atom elementType="C" id="a5796" x3="2.7200" xFract="0.07401703" y3="31.0400" yFract="0.84466492" z3="11.6900" zFract="0.31810995"/>
<atom elementType="H" id="a5797" x3="3.0400" xFract="0.08272492" y3="32.0300" yFract="0.87160494" z3="11.9900" zFract="0.3262736"/>
<atom elementType="C" id="a5798" x3="1.5300" xFract="0.04163458" y3="30.4000" yFract="0.82724915" z3="12.0800" zFract="0.32872269"/>
<atom elementType="N" id="a5799" x3="1.3700" xFract="0.03728064" y3="29.1100" yFract="0.79214549" z3="11.6400" zFract="0.31674935"/>
<atom elementType="H" id="a5800" x3="0.7900" xFract="0.02149759" y3="30.8800" yFract="0.84031098" z3="12.7200" zFract="0.34613846"/>
</atomArray>
<bondArray/>
<formula concise="C1600H3400N600O200">
<atomArray count="1600 3400 600 200" elementType="C H N O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">30821.020000000277</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">2.97968e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">G96Angle</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.05952e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.16913e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Improper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">7.78471e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-9.02633e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coulomb-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-2.65518e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ (SR)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.55016e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Disper. corr.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.22007e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coulomb (SR)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">7.58745e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coul. recip.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">9.41978e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Potential</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.90804e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Kinetic En.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.73401e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Total Energy</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.73463e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Conserved En.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-9.80457e+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>
