<?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="cc:runDate">
<scalar dataType="xsd:date" id="copy.0">2026-02-20T18:26:39.000</scalar>
</parameter>
<parameter dictRef="gm:integrator">
<scalar dataType="xsd:string">steep        ;Algorithm (steep = steepest descent minimization)</scalar>
</parameter>
<parameter dictRef="gm:emtol">
<scalar dataType="xsd:string">1000.0       ; Stop minimization when the maximum force &lt; 1000.0 kJ/mol/nm</scalar>
</parameter>
<parameter dictRef="gm:emstep">
<scalar dataType="xsd:string">0.01	       ; Minimization step size</scalar>
</parameter>
<parameter dictRef="gm:nsteps">
<scalar dataType="xsd:string">100000       ; Maximum number of (minimization) steps to perform</scalar>
</parameter>
<parameter dictRef="gm:nstlist">
<scalar dataType="xsd:string">20         ; Frequency to update the neighbor list and long range forces</scalar>
</parameter>
<parameter dictRef="gm:cutoff.scheme">
<scalar dataType="xsd:string">Verlet    ; Buffered neighbor searching</scalar>
</parameter>
<parameter dictRef="gm:ns.type">
<scalar dataType="xsd:string">grid      ; Method to determine neighbor list (simple, grid)</scalar>
</parameter>
<parameter dictRef="gm:coulombtype">
<scalar dataType="xsd:string">PME       ; Treatment of long range electrostatic interactions</scalar>
</parameter>
<parameter dictRef="gm:rcoulomb">
<scalar dataType="xsd:string">1.2       ; Short-range electrostatic cut-off</scalar>
</parameter>
<parameter dictRef="gm:rvdw">
<scalar dataType="xsd:string">1.2       ; Short-range Van der Waals cut-off</scalar>
</parameter>
<parameter dictRef="gm:pbc">
<scalar dataType="xsd:string">xyz       ; Periodic Boundary Conditions in all 3 dimensions</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="gm:nrdf">
<array dataType="xsd:string" size="1">24897</array>
</parameter>
<parameter dictRef="gm:integrator">
<scalar dataType="xsd:string">steep</scalar>
</parameter>
<parameter dictRef="gm:tinit">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:dt">
<scalar dataType="xsd:string">0.001</scalar>
</parameter>
<parameter dictRef="gm:nsteps">
<scalar dataType="xsd:string">100000</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">-71775237</scalar>
</parameter>
<parameter dictRef="gm:emtol">
<scalar dataType="xsd:string">1000</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">1000</scalar>
</parameter>
<parameter dictRef="gm:nstcalcenergy">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:nstenergy">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nstxout.compressed">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:compressed.x.precision">
<scalar dataType="xsd:string">1000</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">1.26</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">No</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">42</scalar>
</parameter>
<parameter dictRef="gm:fourier.ny">
<scalar dataType="xsd:string">42</scalar>
</parameter>
<parameter dictRef="gm:fourier.nz">
<scalar dataType="xsd:string">42</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">not available</scalar>
</parameter>
<parameter dictRef="gm:tcoupl">
<scalar dataType="xsd:string">No</scalar>
</parameter>
<parameter dictRef="gm:nsttcouple">
<scalar dataType="xsd:string">-1</scalar>
</parameter>
<parameter dictRef="gm:nh.chain.length">
<scalar dataType="xsd:string">0</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">0</array>
</parameter>
<parameter dictRef="gm:tau.t">
<array dataType="xsd:string" size="1">0</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">50.0</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">50.0</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">50.0</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="H" id="a1" x3="7.1200" xFract="0.1424" y3="0.5100" yFract="0.0102" z3="6.6100" zFract="0.1322"/>
<atom elementType="O" id="a2" x3="6.7800" xFract="0.1356" y3="-0.3100" yFract="-0.0062" z3="7.0500" zFract="0.1410"/>
<atom elementType="C" id="a3" x3="7.3800" xFract="0.1476" y3="-1.5000" yFract="-0.0300" z3="6.5400" zFract="0.1308"/>
<atom elementType="H" id="a4" x3="7.9000" xFract="0.1580" y3="-1.3200" yFract="-0.0264" z3="5.6000" zFract="0.1120"/>
<atom elementType="H" id="a5" x3="8.1500" xFract="0.1630" y3="-1.8800" yFract="-0.0376" z3="7.2300" zFract="0.1446"/>
<atom elementType="C" id="a6" x3="6.2600" xFract="0.1252" y3="-2.5100" yFract="-0.0502" z3="6.3700" zFract="0.1274"/>
<atom elementType="H" id="a7" x3="6.6800" xFract="0.1336" y3="-3.4600" yFract="-0.0692" z3="6.0500" zFract="0.1210"/>
<atom elementType="H" id="a8" x3="5.5900" xFract="0.1118" y3="-2.1500" yFract="-0.0430" z3="5.5900" zFract="0.1118"/>
<atom elementType="N" id="a9" x3="5.3800" xFract="0.1076" y3="-2.8200" yFract="-0.0564" z3="7.5700" zFract="0.1514"/>
<atom elementType="C" id="a10" x3="6.1600" xFract="0.1232" y3="-2.8600" yFract="-0.0572" z3="8.8300" zFract="0.1766"/>
<atom elementType="H" id="a11" x3="6.9800" xFract="0.1396" y3="-3.5500" yFract="-0.0710" z3="8.7200" zFract="0.1744"/>
<atom elementType="H" id="a12" x3="6.5500" xFract="0.1310" y3="-1.8500" yFract="-0.0370" z3="9.0100" zFract="0.1802"/>
<atom elementType="H" id="a13" x3="5.5100" xFract="0.1102" y3="-3.1500" yFract="-0.0630" z3="9.6500" zFract="0.1930"/>
<atom elementType="C" id="a14" x3="4.2900" xFract="0.0858" y3="-1.8100" yFract="-0.0362" z3="7.7500" zFract="0.1550"/>
<atom elementType="H" id="a15" x3="3.6400" xFract="0.0728" y3="-2.1100" yFract="-0.0422" z3="8.5700" zFract="0.1714"/>
<atom elementType="H" id="a16" x3="4.7400" xFract="0.0948" y3="-0.8400" yFract="-0.0168" z3="7.9900" zFract="0.1598"/>
<atom elementType="H" id="a17" x3="3.7300" xFract="0.0746" y3="-1.7200" yFract="-0.0344" z3="6.8300" zFract="0.1366"/>
<atom elementType="C" id="a18" x3="4.7100" xFract="0.0942" y3="-4.1400" yFract="-0.0828" z3="7.4400" zFract="0.1488"/>
<atom elementType="H" id="a19" x3="4.1200" xFract="0.0824" y3="-4.1400" yFract="-0.0828" z3="6.5200" zFract="0.1304"/>
<atom elementType="H" id="a20" x3="5.4600" xFract="0.1092" y3="-4.9200" yFract="-0.0984" z3="7.4100" zFract="0.1482"/>
<atom elementType="H" id="a21" x3="4.0400" xFract="0.0808" y3="-4.2900" yFract="-0.0858" z3="8.2900" zFract="0.1658"/>
<atom elementType="H" id="a22" x3="1.3300" xFract="0.0266" y3="10.7800" yFract="0.2156" z3="39.9700" zFract="0.7994"/>
<atom elementType="O" id="a23" x3="2.0400" xFract="0.0408" y3="10.1800" yFract="0.2036" z3="40.2700" zFract="0.8054"/>
<atom elementType="C" id="a24" x3="1.4900" xFract="0.0298" y3="8.8900" yFract="0.1778" z3="40.5900" zFract="0.8118"/>
<atom elementType="H" id="a25" x3="0.6100" xFract="0.0122" y3="8.9900" yFract="0.1798" z3="41.2300" zFract="0.8246"/>
<atom elementType="H" id="a26" x3="1.1500" xFract="0.0230" y3="8.3700" yFract="0.1674" z3="39.7000" zFract="0.7940"/>
<atom elementType="C" id="a27" x3="2.5900" xFract="0.0518" y3="8.1200" yFract="0.1624" z3="41.3000" zFract="0.8260"/>
<atom elementType="H" id="a28" x3="2.1900" xFract="0.0438" y3="7.1500" yFract="0.1430" z3="41.6000" zFract="0.8320"/>
<atom elementType="H" id="a29" x3="2.8900" xFract="0.0578" y3="8.6700" yFract="0.1734" z3="42.1900" zFract="0.8438"/>
<atom elementType="N" id="a30" x3="3.8600" xFract="0.0772" y3="7.8300" yFract="0.1566" z3="40.5200" zFract="0.8104"/>
<atom elementType="C" id="a31" x3="3.5600" xFract="0.0712" y3="7.4600" yFract="0.1492" z3="39.1200" zFract="0.7824"/>
<atom elementType="H" id="a32" x3="2.8600" xFract="0.0572" y3="6.6200" yFract="0.1324" z3="39.1300" zFract="0.7826"/>
<atom elementType="H" id="a33" x3="3.1200" xFract="0.0624" y3="8.3200" yFract="0.1664" z3="38.6200" zFract="0.7724"/>
<atom elementType="H" id="a34" x3="4.4800" xFract="0.0896" y3="7.1700" yFract="0.1434" z3="38.6300" zFract="0.7726"/>
<atom elementType="C" id="a35" x3="4.7900" xFract="0.0958" y3="9.0000" yFract="0.1800" z3="40.4700" zFract="0.8094"/>
<atom elementType="H" id="a36" x3="5.7100" xFract="0.1142" y3="8.7000" yFract="0.1740" z3="39.9900" zFract="0.7998"/>
<atom elementType="H" id="a37" x3="4.3200" xFract="0.0864" y3="9.8000" yFract="0.1960" z3="39.9100" zFract="0.7982"/>
<atom elementType="H" id="a38" x3="4.9800" xFract="0.0996" y3="9.3400" yFract="0.1868" z3="41.4900" zFract="0.8298"/>
<atom elementType="C" id="a39" x3="4.6200" xFract="0.0924" y3="6.7000" yFract="0.1340" z3="41.1200" zFract="0.8224"/>
<atom elementType="H" id="a40" x3="4.9300" xFract="0.0986" y3="6.9800" yFract="0.1396" z3="42.1200" zFract="0.8424"/>
<atom elementType="H" id="a41" x3="3.9800" xFract="0.0796" y3="5.8200" yFract="0.1164" z3="41.1300" zFract="0.8226"/>
<atom elementType="H" id="a42" x3="5.5000" xFract="0.1100" y3="6.5000" yFract="0.1300" z3="40.5000" zFract="0.8100"/>
<atom elementType="H" id="a43" x3="25.0300" xFract="0.5006" y3="5.9900" yFract="0.1198" z3="41.4400" zFract="0.8288"/>
<atom elementType="O" id="a44" x3="24.5500" xFract="0.4910" y3="6.5900" yFract="0.1318" z3="40.8200" zFract="0.8164"/>
<atom elementType="C" id="a45" x3="23.1800" xFract="0.4636" y3="6.6500" yFract="0.1330" z3="41.2300" zFract="0.8246"/>
<atom elementType="H" id="a46" x3="22.6900" xFract="0.4538" y3="5.6900" yFract="0.1138" z3="41.0700" zFract="0.8214"/>
<atom elementType="H" id="a47" x3="23.0900" xFract="0.4618" y3="6.8600" yFract="0.1372" z3="42.2900" zFract="0.8458"/>
<atom elementType="C" id="a48" x3="22.5000" xFract="0.4500" y3="7.7300" yFract="0.1546" z3="40.4000" zFract="0.8080"/>
<atom elementType="H" id="a49" x3="21.4300" xFract="0.4286" y3="7.6800" yFract="0.1536" z3="40.5600" zFract="0.8112"/>
<atom elementType="H" id="a50" x3="22.7000" xFract="0.4540" y3="7.5500" yFract="0.1510" z3="39.3500" zFract="0.7870"/>
<atom elementType="N" id="a51" x3="22.8800" xFract="0.4576" y3="9.1700" yFract="0.1834" z3="40.6700" zFract="0.8134"/>
<atom elementType="C" id="a52" x3="22.6400" xFract="0.4528" y3="9.5500" yFract="0.1910" z3="42.0800" zFract="0.8416"/>
<atom elementType="H" id="a53" x3="21.6000" xFract="0.4320" y3="9.3300" yFract="0.1866" z3="42.3100" zFract="0.8462"/>
<atom elementType="H" id="a54" x3="23.2900" xFract="0.4658" y3="8.9800" yFract="0.1796" z3="42.7300" zFract="0.8546"/>
<atom elementType="H" id="a55" x3="22.8200" xFract="0.4564" y3="10.6200" yFract="0.2124" z3="42.2000" zFract="0.8440"/>
<atom elementType="C" id="a56" x3="24.3100" xFract="0.4862" y3="9.4400" yFract="0.1888" z3="40.3800" zFract="0.8076"/>
<atom elementType="H" id="a57" x3="24.4900" xFract="0.4898" y3="10.5100" yFract="0.2102" z3="40.4400" zFract="0.8088"/>
<atom elementType="H" id="a58" x3="24.9000" xFract="0.4980" y3="8.9100" yFract="0.1782" z3="41.1400" zFract="0.8228"/>
<atom elementType="H" id="a59" x3="24.5400" xFract="0.4908" y3="9.0400" yFract="0.1808" z3="39.4000" zFract="0.7880"/>
<atom elementType="C" id="a60" x3="22.0900" xFract="0.4418" y3="10.0900" yFract="0.2018" z3="39.8200" zFract="0.7964"/>
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<atom elementType="H" id="a8272" x3="49.7200" xFract="0.9944" y3="30.2100" yFract="0.6042" z3="45.1800" zFract="0.9036"/>
<atom elementType="O" id="a8273" x3="26.4800" xFract="0.5296" y3="46.9200" yFract="0.9384" z3="28.5100" zFract="0.5702"/>
<atom elementType="C" id="a8274" x3="25.7900" xFract="0.5158" y3="47.5300" yFract="0.9506" z3="27.7600" zFract="0.5552"/>
<atom elementType="O" id="a8275" x3="24.9000" xFract="0.4980" y3="48.2600" yFract="0.9652" z3="27.4800" zFract="0.5496"/>
<atom elementType="N" id="a8276" x3="27.1000" xFract="0.5420" y3="49.2400" yFract="0.9848" z3="27.9800" zFract="0.5596"/>
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<atom elementType="C" id="a8282" x3="29.5000" xFract="0.5900" y3="48.4400" yFract="0.9688" z3="27.3800" zFract="0.5476"/>
<atom elementType="H" id="a8283" x3="29.1200" xFract="0.5824" y3="47.4100" yFract="0.9482" z3="27.1600" zFract="0.5432"/>
<atom elementType="H" id="a8284" x3="29.6100" xFract="0.5922" y3="48.9800" yFract="0.9796" z3="26.4100" zFract="0.5282"/>
<atom elementType="O" id="a8285" x3="30.7500" xFract="0.6150" y3="48.3700" yFract="0.9674" z3="28.0300" zFract="0.5606"/>
<atom elementType="H" id="a8286" x3="31.5200" xFract="0.6304" y3="48.3200" yFract="0.9664" z3="27.4000" zFract="0.5480"/>
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<atom elementType="C" id="a8288" x3="46.3900" xFract="0.9278" y3="32.5700" yFract="0.6514" z3="33.9300" zFract="0.6786"/>
<atom elementType="O" id="a8289" x3="47.2000" xFract="0.9440" y3="31.7700" yFract="0.6354" z3="34.2800" zFract="0.6856"/>
<atom elementType="N" id="a8290" x3="47.7700" xFract="0.9554" y3="34.0900" yFract="0.6818" z3="34.2800" zFract="0.6856"/>
<atom elementType="H" id="a8291" x3="48.1200" xFract="0.9624" y3="33.8300" yFract="0.6766" z3="35.1800" zFract="0.7036"/>
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<atom elementType="C" id="a8293" x3="47.4100" xFract="0.9482" y3="35.5500" yFract="0.7110" z3="34.2600" zFract="0.6852"/>
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<atom elementType="H" id="a8295" x3="46.9500" xFract="0.9390" y3="35.7900" yFract="0.7158" z3="33.2500" zFract="0.6650"/>
<atom elementType="C" id="a8296" x3="46.4200" xFract="0.9284" y3="35.9800" yFract="0.7196" z3="35.3400" zFract="0.7068"/>
<atom elementType="H" id="a8297" x3="45.4600" xFract="0.9092" y3="35.4100" yFract="0.7082" z3="35.2500" zFract="0.7050"/>
<atom elementType="H" id="a8298" x3="46.8300" xFract="0.9366" y3="35.7900" yFract="0.7158" z3="36.3600" zFract="0.7272"/>
<atom elementType="O" id="a8299" x3="46.1700" xFract="0.9234" y3="37.3700" yFract="0.7474" z3="35.1800" zFract="0.7036"/>
<atom elementType="H" id="a8300" x3="45.4700" xFract="0.9094" y3="37.6700" yFract="0.7534" z3="35.8000" zFract="0.7160"/>
</atomArray>
<bondArray/>
<formula concise="C2100H4800N800O600">
<atomArray count="2100 4800 800 600" elementType="C H N O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">46027.46999999972</scalar>
</property>
<propertyList/>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="steep">
<scalar dataType="xsd:date" dictRef="cc:runDate">2026-02-20T18:26:39.000</scalar>
<module cmlx:templateRef="energies">
<property>
<scalar dataType="xsd:string" dictRef="x:label">G96Bond</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.89012e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">G96Angle</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.86630e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.10065e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Improper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">3.53348e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.35159e+03</scalar>
</property>
</module>
<scalar dataType="xsd:date" dictRef="cc:jobdatetime.end">2026-02-20T18:26:41.000</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
