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openff-2.2.1-rc1.offxml
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openff-2.2.1-rc1.offxml
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<?xml version="1.0" encoding="utf-8"?>
<SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL">
<Author>The Open Force Field Initiative</Author>
<Date>2024-07-22</Date>
<Constraints version="0.3">
<Constraint smirks="[#1:1]-[*:2]" id="c1"></Constraint>
<Constraint smirks="[#1:1]-[#8X2H2+0:2]-[#1]" id="c-tip3p-H-O" distance="0.9572 * angstrom ** 1"></Constraint>
<Constraint smirks="[#1:1]-[#8X2H2+0]-[#1:2]" id="c-tip3p-H-O-H" distance="1.5139006545247014 * angstrom ** 1"></Constraint>
</Constraints>
<Bonds version="0.4" potential="harmonic" fractional_bondorder_method="AM1-Wiberg" fractional_bondorder_interpolation="linear">
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<Bond smirks="[#8:1]-[#1:2]" id="b88" length="0.9753748052379 * angstrom ** 1" k="1076.782907601 * kilocalorie_per_mole ** 1 * angstrom ** -2"></Bond>
</Bonds>
<Angles version="0.3" potential="harmonic">
<Angle smirks="[*:1]~[#6X4:2]-[*:3]" angle="109.9409749899 * degree ** 1" k="133.6712195099 * kilocalorie_per_mole ** 1 * radian ** -2" id="a1"></Angle>
<Angle smirks="[#1:1]-[#6X4:2]-[#1:3]" angle="108.3393844197 * degree ** 1" k="73.3314112398 * kilocalorie_per_mole ** 1 * radian ** -2" id="a2"></Angle>
<Angle smirks="[*;r3:1]~;@[*;r3:2]~;!@[*:3]" angle="117.4645323996 * degree ** 1" k="115.755119696 * kilocalorie_per_mole ** 1 * radian ** -2" id="a4"></Angle>
<Angle smirks="[*:1]~;!@[*;r3:2]~;!@[*:3]" angle="115.0031312625 * degree ** 1" k="148.6559718216 * kilocalorie_per_mole ** 1 * radian ** -2" id="a5"></Angle>
<Angle smirks="[#1:1]-[*;r3:2]~;!@[*:3]" angle="115.1247188664 * degree ** 1" k="55.70368633511 * kilocalorie_per_mole ** 1 * radian ** -2" id="a6"></Angle>
<Angle smirks="[#6r4:1]-;@[#6r4:2]-;@[#6r4:3]" angle="87.45923658469 * degree ** 1" k="141.9439126263 * kilocalorie_per_mole ** 1 * radian ** -2" id="a7"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[!#1:3]" angle="115.1603878581 * degree ** 1" k="212.4788650455 * kilocalorie_per_mole ** 1 * radian ** -2" id="a8"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[#1:3]" angle="113.7918134778 * degree ** 1" k="115.4078393137 * kilocalorie_per_mole ** 1 * radian ** -2" id="a9"></Angle>
<Angle smirks="[*:1]~[#6X3:2]~[*:3]" angle="120.0864229254 * degree ** 1" k="168.9220072776 * kilocalorie_per_mole ** 1 * radian ** -2" id="a10"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]~[*:3]" angle="119.8419459819 * degree ** 1" k="65.2711960365 * kilocalorie_per_mole ** 1 * radian ** -2" id="a11"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]-[#1:3]" angle="117.6925665072 * degree ** 1" k="43.38420697605 * kilocalorie_per_mole ** 1 * radian ** -2" id="a12"></Angle>
<Angle smirks="[*;r6:1]~;@[*;r5:2]~;@[*;r5;x2:3]" angle="129.7027392435 * degree ** 1" k="153.6919735998 * kilocalorie_per_mole ** 1 * radian ** -2" id="a13"></Angle>
<Angle smirks="[*;r6:1]~;@[*;r5;x4,*;r5;X4:2]~;@[*;r5;x2:3]" angle="110.8116806056 * degree ** 1" k="224.8121192281 * kilocalorie_per_mole ** 1 * radian ** -2" id="a13a"></Angle>
<Angle smirks="[*:1]~;!@[*;X3;r5:2]~;@[*;r5:3]" angle="124.7959315209 * degree ** 1" k="101.2893818769 * kilocalorie_per_mole ** 1 * radian ** -2" id="a14"></Angle>
<Angle smirks="[#8X1:1]~[#6X3:2]~[#8:3]" angle="123.6096806963 * degree ** 1" k="126.6359553969 * kilocalorie_per_mole ** 1 * radian ** -2" id="a15"></Angle>
<Angle smirks="[*:1]~[#6X2:2]~[*:3]" angle="180.0 * degree ** 1" k="99.58650888903 * kilocalorie_per_mole ** 1 * radian ** -2" id="a16"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[*:3]" angle="180.0 * degree ** 1" k="89.96041175564783 * kilocalorie_per_mole ** 1 * radian ** -2" id="a17"></Angle>
<Angle smirks="[*:1]~[#7X4,#7X3,#7X2-1:2]~[*:3]" angle="113.2222214534 * degree ** 1" k="248.3375519249 * kilocalorie_per_mole ** 1 * radian ** -2" id="a18"></Angle>
<Angle smirks="[*:1]@-[r!r6;#7X4,#7X3,#7X2-1:2]@-[*:3]" angle="95.20784214321 * degree ** 1" k="198.0099332767 * kilocalorie_per_mole ** 1 * radian ** -2" id="a18a"></Angle>
<Angle smirks="[#1:1]-[#7X4,#7X3,#7X2-1:2]-[*:3]" angle="109.2619847249 * degree ** 1" k="107.9142540145 * kilocalorie_per_mole ** 1 * radian ** -2" id="a19"></Angle>
<Angle smirks="[*:1]~[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]~[*:3]" angle="120.4676583223 * degree ** 1" k="157.1195378369 * kilocalorie_per_mole ** 1 * radian ** -2" id="a20"></Angle>
<Angle smirks="[#1:1]-[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]-[*:3]" angle="118.0595097829 * degree ** 1" k="74.21496242199 * kilocalorie_per_mole ** 1 * radian ** -2" id="a21"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[*:3]" angle="117.903841381 * degree ** 1" k="289.9671007376 * kilocalorie_per_mole ** 1 * radian ** -2" id="a22"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[#6X2:3](~[#16X1])" angle="144.3131705527 * degree ** 1" k="150.397683946 * kilocalorie_per_mole ** 1 * radian ** -2" id="a23"></Angle>
<Angle smirks="[#1:1]-[#7X2+0:2]~[*:3]" angle="111.6183669797 * degree ** 1" k="104.8179076935 * kilocalorie_per_mole ** 1 * radian ** -2" id="a24"></Angle>
<Angle smirks="[#6,#7,#8:1]-[#7X3:2](~[#8X1])~[#8X1:3]" angle="117.5704264709 * degree ** 1" k="145.0343595181 * kilocalorie_per_mole ** 1 * radian ** -2" id="a25"></Angle>
<Angle smirks="[#8X1:1]~[#7X3:2]~[#8X1:3]" angle="124.456980397 * degree ** 1" k="140.3492233289 * kilocalorie_per_mole ** 1 * radian ** -2" id="a26"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[#7X1:3]" angle="180.0 * degree ** 1" k="117.5666837972 * kilocalorie_per_mole ** 1 * radian ** -2" id="a27"></Angle>
<Angle smirks="[*:1]-[#8:2]-[*:3]" angle="112.856828381 * degree ** 1" k="240.1667492914 * kilocalorie_per_mole ** 1 * radian ** -2" id="a28"></Angle>
<Angle smirks="[#6X3,#7:1]~;@[#8;r:2]~;@[#6X3,#7:3]" angle="109.8714055684 * degree ** 1" k="329.9819058346 * kilocalorie_per_mole ** 1 * radian ** -2" id="a29"></Angle>
<Angle smirks="[*:1]-[#8X2+1:2]=[*:3]" angle="122.99227453817346 * degree ** 1" k="323.7005670962272 * kilocalorie_per_mole ** 1 * radian ** -2" id="a30"></Angle>
<Angle smirks="[*:1]~[#16X4:2]~[*:3]" angle="120.4697998809 * degree ** 1" k="188.6313595891 * kilocalorie_per_mole ** 1 * radian ** -2" id="a31"></Angle>
<Angle smirks="[*:1]-[#16X4,#16X3+0:2]~[*:3]" angle="107.212321927 * degree ** 1" k="239.2023677282 * kilocalorie_per_mole ** 1 * radian ** -2" id="a32"></Angle>
<Angle smirks="[*:1]~[#16X3$(*~[#8X1,#7X2]):2]~[*:3]" angle="102.2019975106 * degree ** 1" k="261.1458200111 * kilocalorie_per_mole ** 1 * radian ** -2" id="a33"></Angle>
<Angle smirks="[*:1]~[#16X2,#16X3+1:2]~[*:3]" angle="98.30940413757 * degree ** 1" k="277.9243276376 * kilocalorie_per_mole ** 1 * radian ** -2" id="a34"></Angle>
<Angle smirks="[*:1]=[#16X2:2]=[*:3]" angle="180.0 * degree ** 1" k="140.0 * mole ** -1 * radian ** -2 * kilocalorie ** 1" id="a35"></Angle>
<Angle smirks="[*:1]=[#16X2:2]=[#8:3]" angle="112.6164646730111 * degree ** 1" k="259.32893235640387 * kilocalorie_per_mole ** 1 * radian ** -2" id="a36"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X3:3]" angle="91.29240819333 * degree ** 1" k="217.9549363893 * kilocalorie_per_mole ** 1 * radian ** -2" id="a37"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X4:3]" angle="101.8502222373 * degree ** 1" k="350.2066166388 * kilocalorie_per_mole ** 1 * radian ** -2" id="a38"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#1:3]" angle="94.63983748334 * degree ** 1" k="170.9519157743 * kilocalorie_per_mole ** 1 * radian ** -2" id="a39"></Angle>
<Angle smirks="[*:1]~[#15:2]~[*:3]" angle="108.9068195211 * degree ** 1" k="179.6718229837 * kilocalorie_per_mole ** 1 * radian ** -2" id="a40"></Angle>
<Angle smirks="[*;r5:1]1@[*;r5:2]@[*;r5:3]@[*;r5]@[*;r5]1" angle="108.1330922927 * degree ** 1" k="181.7481750351 * kilocalorie_per_mole ** 1 * radian ** -2" id="a41"></Angle>
<Angle smirks="[*;r5:1]1@[#16;r5:2]@[*;r5:3]@[*;r5]@[*;r5]1" angle="90.69637664455 * degree ** 1" k="298.9224379032 * kilocalorie_per_mole ** 1 * radian ** -2" id="a41a"></Angle>
<Angle smirks="[*;r3:1]1~;@[*;r3:2]~;@[*;r3:3]1" angle="59.99607663684 * degree ** 1" k="111.0172352534 * kilocalorie_per_mole ** 1 * radian ** -2" id="a3"></Angle>
</Angles>
<ProperTorsions version="0.4" potential="k*(1+cos(periodicity*theta-phase))" default_idivf="auto" fractional_bondorder_method="AM1-Wiberg" fractional_bondorder_interpolation="linear">
<Proper smirks="[*:1]-[#6X4:2]-[#6X4:3]-[*:4]" periodicity1="3" phase1="0.0 * degree ** 1" id="t1" k1="0.1467399161891 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" periodicity1="3" periodicity2="2" periodicity3="1" phase1="0.0 * degree ** 1" phase2="180.0 * degree ** 1" phase3="180.0 * degree ** 1" id="t2" k1="0.4237564743837 * mole ** -1 * kilocalorie ** 1" k2="0.2203586562011 * mole ** -1 * kilocalorie ** 1" k3="0.974718587694 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#1:4]" periodicity1="3" phase1="0.0 * degree ** 1" id="t3" k1="0.2390393844711 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" periodicity1="3" phase1="0.0 * degree ** 1" id="t4" k1="0.08874370745149 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" periodicity1="3" periodicity2="2" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t5" k1="-0.05405491043661 * mole ** -1 * kilocalorie ** 1" k2="0.4214443354415 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#9:1]-[#6X4:2]-[#6X4:3]-[#9:4]" periodicity1="3" periodicity2="1" phase1="0.0 * degree ** 1" phase2="180.0 * degree ** 1" id="t6" k1="0.07205453448199 * mole ** -1 * kilocalorie ** 1" k2="-0.1944147116906 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#17:1]-[#6X4:2]-[#6X4:3]-[#17:4]" periodicity1="3" periodicity2="1" phase1="0.0 * degree ** 1" phase2="180.0 * degree ** 1" id="t7" k1="0.6312732883552 * mole ** -1 * kilocalorie ** 1" k2="-1.407167649148 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#35:1]-[#6X4:2]-[#6X4:3]-[#35:4]" periodicity1="3" periodicity2="1" phase1="0.0 * degree ** 1" phase2="180.0 * degree ** 1" id="t8" k1="1.078052395108 * mole ** -1 * kilocalorie ** 1" k2="-0.1058809959451 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" periodicity1="3" periodicity2="1" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t9" k1="0.1455721298031 * mole ** -1 * kilocalorie ** 1" k2="0.4985440816151 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#9:4]" periodicity1="3" periodicity2="1" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t10" k1="0.09388647854437 * mole ** -1 * kilocalorie ** 1" k2="0.4538593748781 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#17:4]" periodicity1="3" periodicity2="1" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t11" k1="0.2373106241921 * mole ** -1 * kilocalorie ** 1" k2="0.7325729971954 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#35:4]" periodicity1="3" periodicity2="1" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t12" k1="0.1338552866344 * mole ** -1 * kilocalorie ** 1" k2="0.6076851605113 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[*:4]" periodicity1="1" phase1="0.0 * degree ** 1" id="t13" k1="1.727703981075 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[#6X4;r3:4]" periodicity1="3" phase1="0.0 * degree ** 1" id="t14" k1="0.4337956418471 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4;r3:2]-@[#6X4;r3:3]-[*:4]" periodicity1="2" phase1="0.0 * degree ** 1" id="t15" k1="-2.743657257903 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]" periodicity1="2" periodicity2="1" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t16" k1="-0.5830842991582 * mole ** -1 * kilocalorie ** 1" k2="4.680796911719 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]~[#6X3:2]-[#6X4:3]-[*:4]" periodicity1="3" phase1="0.0 * degree ** 1" id="t17" k1="0.2172538452775 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X3:3]=[*:4]" periodicity1="2" phase1="0.0 * degree ** 1" id="t18" k1="-0.458957400131 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X3:3](~[#8X1])~[#8X1:4]" periodicity1="2" phase1="0.0 * degree ** 1" id="t18a" k1="-0.2045307565273 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X3:3](~!@[#7X3])~!@[#7X3:4]" periodicity1="2" phase1="0.0 * degree ** 1" id="t18b" k1="-0.1892404337724 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]" periodicity1="1" periodicity2="2" periodicity3="3" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" phase3="180.0 * degree ** 1" id="t19" k1="0.9319055975451 * mole ** -1 * kilocalorie ** 1" k2="0.1982282188714 * mole ** -1 * kilocalorie ** 1" k3="-0.2165628209811 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3](~[#8X1])~[#8X1:4]" periodicity1="1" periodicity2="2" periodicity3="3" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" phase3="180.0 * degree ** 1" id="t19a" k1="-0.05752542044084 * mole ** -1 * kilocalorie ** 1" k2="0.3423737582396 * mole ** -1 * kilocalorie ** 1" k3="0.2544090180879 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" periodicity1="3" periodicity2="1" phase1="180.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t20" k1="0.2427642411458 * mole ** -1 * kilocalorie ** 1" k2="0.1842433198158 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" periodicity1="3" periodicity2="2" phase1="0.0 * degree ** 1" phase2="180.0 * degree ** 1" id="t21" k1="-0.1504047723934 * mole ** -1 * kilocalorie ** 1" k2="0.521473125288 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#7X3:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" periodicity1="1" periodicity2="2" phase1="180.0 * degree ** 1" phase2="180.0 * degree ** 1" id="t22" k1="-0.4432924282192 * mole ** -1 * kilocalorie ** 1" k2="0.5490193236155 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" periodicity1="4" periodicity2="2" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" id="t23" k1="-0.2953560374034 * mole ** -1 * kilocalorie ** 1" k2="0.2922622555403 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4]" periodicity1="2" periodicity2="1" phase1="0.0 * degree ** 1" phase2="180.0 * degree ** 1" id="t24" k1="-0.5992596150141 * mole ** -1 * kilocalorie ** 1" k2="-0.2621083460452 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4]" periodicity1="4" periodicity2="3" periodicity3="2" periodicity4="2" periodicity5="1" phase1="0.0 * degree ** 1" phase2="0.0 * degree ** 1" phase3="0.0 * degree ** 1" phase4="270.0 * degree ** 1" phase5="90.0 * degree ** 1" id="t25" k1="-0.171379176833 * mole ** -1 * kilocalorie ** 1" k2="-0.3167708487189 * mole ** -1 * kilocalorie ** 1" k3="-0.5916314957543 * mole ** -1 * kilocalorie ** 1" k4="-0.01509680569559 * mole ** -1 * kilocalorie ** 1" k5="0.08677135962882 * mole ** -1 * kilocalorie ** 1" idivf1="1.0" idivf2="1.0" idivf3="1.0" idivf4="1.0" idivf5="1.0"></Proper>
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</ProperTorsions>
<ImproperTorsions version="0.3" potential="k*(1+cos(periodicity*theta-phase))" default_idivf="auto">
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<Improper smirks="[*:1]~[#7X3$(*@1-[*]=,:[*][*]=,:[*]@1):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree ** 1" k1="15.97210794376 * mole ** -1 * kilocalorie ** 1" id="i6"></Improper>
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</ImproperTorsions>
<vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff">
<Atom smirks="[#1:1]" epsilon="0.0157 * mole ** -1 * kilocalorie ** 1" id="n1" rmin_half="0.6 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X4]" epsilon="0.01577948280971 * mole ** -1 * kilocalorie ** 1" id="n2" rmin_half="1.48419980825 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X4]-[#7,#8,#9,#16,#17,#35]" epsilon="0.01640924602775 * mole ** -1 * kilocalorie ** 1" id="n3" rmin_half="1.449786411317 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X4](-[#7,#8,#9,#16,#17,#35])-[#7,#8,#9,#16,#17,#35]" epsilon="0.0157 * mole ** -1 * kilocalorie ** 1" id="n4" rmin_half="1.287 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X4](-[#7,#8,#9,#16,#17,#35])(-[#7,#8,#9,#16,#17,#35])-[#7,#8,#9,#16,#17,#35]" epsilon="0.0157 * mole ** -1 * kilocalorie ** 1" id="n5" rmin_half="1.187 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X4]~[*+1,*+2]" epsilon="0.0157 * mole ** -1 * kilocalorie ** 1" id="n6" rmin_half="1.1 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X3]" epsilon="0.01561134320353 * mole ** -1 * kilocalorie ** 1" id="n7" rmin_half="1.443812569645 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X3]~[#7,#8,#9,#16,#17,#35]" epsilon="0.01310699839698 * mole ** -1 * kilocalorie ** 1" id="n8" rmin_half="1.377051329051 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]" epsilon="0.01479744504464 * mole ** -1 * kilocalorie ** 1" id="n9" rmin_half="1.370482808197 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#6X2]" epsilon="0.015 * mole ** -1 * kilocalorie ** 1" id="n10" rmin_half="1.459 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#7]" epsilon="0.01409081474669 * mole ** -1 * kilocalorie ** 1" id="n11" rmin_half="0.6192778454102 * angstrom ** 1"></Atom>
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<Atom smirks="[#6:1]" epsilon="0.0868793154488 * mole ** -1 * kilocalorie ** 1" id="n14" rmin_half="1.953447017081 * angstrom ** 1"></Atom>
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<Atom smirks="[#8X2H1+0:1]" epsilon="0.2094735324129 * mole ** -1 * kilocalorie ** 1" id="n19" rmin_half="1.682099169199 * angstrom ** 1"></Atom>
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<Atom smirks="[#17:1]" epsilon="0.2656001046527 * mole ** -1 * kilocalorie ** 1" id="n24" rmin_half="1.85628721824 * angstrom ** 1"></Atom>
<Atom smirks="[#35:1]" epsilon="0.3218986365974 * mole ** -1 * kilocalorie ** 1" id="n25" rmin_half="1.969806594135 * angstrom ** 1"></Atom>
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<Atom smirks="[#11+1:1]" epsilon="0.0874393 * mole ** -1 * kilocalorie ** 1" id="n28" rmin_half="1.369 * angstrom ** 1"></Atom>
<Atom smirks="[#19+1:1]" epsilon="0.1936829 * mole ** -1 * kilocalorie ** 1" id="n29" rmin_half="1.705 * angstrom ** 1"></Atom>
<Atom smirks="[#37+1:1]" epsilon="0.3278219 * mole ** -1 * kilocalorie ** 1" id="n30" rmin_half="1.813 * angstrom ** 1"></Atom>
<Atom smirks="[#55+1:1]" epsilon="0.4065394 * mole ** -1 * kilocalorie ** 1" id="n31" rmin_half="1.976 * angstrom ** 1"></Atom>
<Atom smirks="[#9X0-1:1]" epsilon="0.003364 * mole ** -1 * kilocalorie ** 1" id="n32" rmin_half="2.303 * angstrom ** 1"></Atom>
<Atom smirks="[#17X0-1:1]" epsilon="0.035591 * mole ** -1 * kilocalorie ** 1" id="n33" rmin_half="2.513 * angstrom ** 1"></Atom>
<Atom smirks="[#35X0-1:1]" epsilon="0.0586554 * mole ** -1 * kilocalorie ** 1" id="n34" rmin_half="2.608 * angstrom ** 1"></Atom>
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<Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.1521 * mole ** -1 * kilocalorie ** 1" id="n-tip3p-O" sigma="3.1507 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * mole ** -1 * kilocalorie ** 1" id="n-tip3p-H" sigma="1 * angstrom ** 1"></Atom>
<Atom smirks="[#54:1]" epsilon="0.561 * kilocalorie ** 1 * mole ** -1" id="n36" sigma="4.363 * angstrom ** 1"></Atom>
</vdW>
<Electrostatics version="0.4" scale12="0.0" scale13="0.0" scale14="0.8333333333" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="0.0 * angstrom ** 1" periodic_potential="Ewald3D-ConductingBoundary" nonperiodic_potential="Coulomb" exception_potential="Coulomb"></Electrostatics>
<LibraryCharges version="0.3">
<LibraryCharge smirks="[#3+1:1]" charge1="1.0 * elementary_charge ** 1" id="Li+"></LibraryCharge>
<LibraryCharge smirks="[#11+1:1]" charge1="1.0 * elementary_charge ** 1" id="Na+"></LibraryCharge>
<LibraryCharge smirks="[#19+1:1]" charge1="1.0 * elementary_charge ** 1" id="K+"></LibraryCharge>
<LibraryCharge smirks="[#37+1:1]" charge1="1.0 * elementary_charge ** 1" id="Rb+"></LibraryCharge>
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<LibraryCharge smirks="[#9X0-1:1]" charge1="-1.0 * elementary_charge ** 1" id="F-"></LibraryCharge>
<LibraryCharge smirks="[#17X0-1:1]" charge1="-1.0 * elementary_charge ** 1" id="Cl-"></LibraryCharge>
<LibraryCharge smirks="[#35X0-1:1]" charge1="-1.0 * elementary_charge ** 1" id="Br-"></LibraryCharge>
<LibraryCharge smirks="[#53X0-1:1]" charge1="-1.0 * elementary_charge ** 1" id="I-"></LibraryCharge>
<LibraryCharge smirks="[#1]-[#8X2H2+0:1]-[#1]" charge1="-0.834 * elementary_charge ** 1" id="q-tip3p-O"></LibraryCharge>
<LibraryCharge smirks="[#1:1]-[#8X2H2+0]-[#1]" charge1="0.417 * elementary_charge ** 1" id="q-tip3p-H"></LibraryCharge>
<LibraryCharge smirks="[#54:1]" charge1="0.0 * elementary_charge ** 1" id="Xe"></LibraryCharge>
</LibraryCharges>
<ToolkitAM1BCC version="0.3"></ToolkitAM1BCC>
</SMIRNOFF>