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openff-2.1.0rc.offxml
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openff-2.1.0rc.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>2023-04-10</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"></Constraint>
<Constraint smirks="[#1:1]-[#8X2H2+0]-[#1:2]" id="c-tip3p-H-O-H" distance="1.5139006545247014 * angstrom"></Constraint>
</Constraints>
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<Angle smirks="[*;r3:1]1~;@[*;r3:2]~;@[*;r3:3]1" angle="60.85328214995 * degree" k="122.716552253 * mole**-1 * radian**-2 * kilocalorie" id="a3"></Angle>
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<Angle smirks="[*:1]~;!@[*;r3:2]~;!@[*:3]" angle="117.2642149656 * degree" k="104.4915917827 * mole**-1 * radian**-2 * kilocalorie" id="a5"></Angle>
<Angle smirks="[#1:1]-[*;r3:2]~;!@[*:3]" angle="113.9737197428 * degree" k="35.92183082353 * mole**-1 * radian**-2 * kilocalorie" id="a6"></Angle>
<Angle smirks="[#6r4:1]-;@[#6r4:2]-;@[#6r4:3]" angle="95.54319985822 * degree" k="123.3865012309 * mole**-1 * radian**-2 * kilocalorie" id="a7"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[!#1:3]" angle="119.6176402745 * degree" k="116.3733322438 * mole**-1 * radian**-2 * kilocalorie" id="a8"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[#1:3]" angle="113.5521836954 * degree" k="155.3758694614 * mole**-1 * radian**-2 * kilocalorie" id="a9"></Angle>
<Angle smirks="[*:1]~[#6X3:2]~[*:3]" angle="119.8314000445 * degree" k="147.0414413301 * mole**-1 * radian**-2 * kilocalorie" id="a10"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]~[*:3]" angle="119.6660147945 * degree" k="61.76277021281 * mole**-1 * radian**-2 * kilocalorie" id="a11"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]-[#1:3]" angle="115.9051715467 * degree" k="48.36265688271 * mole**-1 * radian**-2 * kilocalorie" id="a12"></Angle>
<Angle smirks="[*;r6:1]~;@[*;r5:2]~;@[*;r5;x2:3]" angle="123.3883854468 * degree" k="94.63724536934 * mole**-1 * radian**-2 * kilocalorie" id="a13"></Angle>
<Angle smirks="[*:1]~;!@[*;X3;r5:2]~;@[*;r5:3]" angle="124.7638724138 * degree" k="83.72517627035 * mole**-1 * radian**-2 * kilocalorie" id="a14"></Angle>
<Angle smirks="[#8X1:1]~[#6X3:2]~[#8:3]" angle="123.884602033 * degree" k="157.683696058 * mole**-1 * radian**-2 * kilocalorie" id="a15"></Angle>
<Angle smirks="[*:1]~[#6X2:2]~[*:3]" angle="178.03216488466285 * degree" k="90.9419905012 * mole**-1 * radian**-2 * kilocalorie" id="a16"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[*:3]" angle="176.02345454674733 * degree" k="92.84676041839 * mole**-1 * radian**-2 * kilocalorie" id="a17"></Angle>
<Angle smirks="[*:1]~[#7X4,#7X3,#7X2-1:2]~[*:3]" angle="113.0535542176 * degree" k="229.7366557677 * mole**-1 * radian**-2 * kilocalorie" id="a18"></Angle>
<Angle smirks="[*:1]@-[r!r6;#7X4,#7X3,#7X2-1:2]@-[*:3]" angle="105.8401571906 * degree" k="265.3585554223 * mole**-1 * radian**-2 * kilocalorie" id="a18a"></Angle>
<Angle smirks="[#1:1]-[#7X4,#7X3,#7X2-1:2]-[*:3]" angle="109.8280614024 * degree" k="93.85648326614 * mole**-1 * radian**-2 * kilocalorie" id="a19"></Angle>
<Angle smirks="[*:1]~[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]~[*:3]" angle="119.1748379248 * degree" k="151.142556131 * mole**-1 * radian**-2 * kilocalorie" id="a20"></Angle>
<Angle smirks="[#1:1]-[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]-[*:3]" angle="117.5760620116 * degree" k="71.15425408676 * mole**-1 * radian**-2 * kilocalorie" id="a21"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[*:3]" angle="118.7711698022 * degree" k="272.4286544662 * mole**-1 * radian**-2 * kilocalorie" id="a22"></Angle>
<Angle smirks="[*:1]~[#7X2+0r5:2]~[*:3]" angle="107.4649958639 * degree" k="284.6150923095 * mole**-1 * radian**-2 * kilocalorie" id="a22a"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[#6X2:3](~[#16X1])" angle="145.0942288799 * degree" k="150.340273506 * mole**-1 * radian**-2 * kilocalorie" id="a23"></Angle>
<Angle smirks="[#1:1]-[#7X2+0:2]~[*:3]" angle="115.552080361 * degree" k="214.9469380689 * mole**-1 * radian**-2 * kilocalorie" id="a24"></Angle>
<Angle smirks="[#6,#7,#8:1]-[#7X3:2](~[#8X1])~[#8X1:3]" angle="121.0803418862 * degree" k="147.381217677 * mole**-1 * radian**-2 * kilocalorie" id="a25"></Angle>
<Angle smirks="[#8X1:1]~[#7X3:2]~[#8X1:3]" angle="124.9682447718 * degree" k="136.5596518574 * mole**-1 * radian**-2 * kilocalorie" id="a26"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[#7X1:3]" angle="175.86536907731292 * degree" k="101.8769252507 * mole**-1 * radian**-2 * kilocalorie" id="a27"></Angle>
<Angle smirks="[*:1]-[#8:2]-[*:3]" angle="111.9874516071 * degree" k="237.851218935 * mole**-1 * radian**-2 * kilocalorie" id="a28"></Angle>
<Angle smirks="[#6X3,#7:1]~;@[#8;r:2]~;@[#6X3,#7:3]" angle="108.1782929371 * degree" k="329.0368535669 * mole**-1 * radian**-2 * kilocalorie" id="a29"></Angle>
<Angle smirks="[*:1]-[#8X2+1:2]=[*:3]" angle="125.1570722794 * degree" k="308.4405595435 * mole**-1 * radian**-2 * kilocalorie" id="a30"></Angle>
<Angle smirks="[*:1]~[#16X4:2]~[*:3]" angle="117.3713508414 * degree" k="197.5762430878 * mole**-1 * radian**-2 * kilocalorie" id="a31"></Angle>
<Angle smirks="[*:1]-[#16X4,#16X3+0:2]~[*:3]" angle="106.8069820626 * degree" k="134.3906472803 * mole**-1 * radian**-2 * kilocalorie" id="a32"></Angle>
<Angle smirks="[*:1]~[#16X3$(*~[#8X1,#7X2]):2]~[*:3]" angle="104.5813282082 * degree" k="231.9047915019 * mole**-1 * radian**-2 * kilocalorie" id="a33"></Angle>
<Angle smirks="[*:1]~[#16X2,#16X3+1:2]~[*:3]" angle="101.2115918366 * degree" k="190.2357159589 * mole**-1 * radian**-2 * kilocalorie" id="a34"></Angle>
<Angle smirks="[*:1]=[#16X2:2]=[*:3]" angle="180.0 * degree" k="140.0 * mole**-1 * radian**-2 * kilocalorie" id="a35"></Angle>
<Angle smirks="[*:1]=[#16X2:2]=[#8:3]" angle="112.654344981 * degree" k="260.0878085059 * mole**-1 * radian**-2 * kilocalorie" id="a36"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X3:3]" angle="92.71824501964 * degree" k="219.4156240153 * mole**-1 * radian**-2 * kilocalorie" id="a37"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X4:3]" angle="99.19186516382 * degree" k="283.1221563133 * mole**-1 * radian**-2 * kilocalorie" id="a38"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#1:3]" angle="94.99788292909 * degree" k="171.0404573417 * mole**-1 * radian**-2 * kilocalorie" id="a39"></Angle>
<Angle smirks="[*:1]~[#15:2]~[*:3]" angle="108.3772583309 * degree" k="136.7523220166 * mole**-1 * radian**-2 * kilocalorie" id="a40"></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" id="t1" k1="0.1526959283148 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" periodicity1="3" periodicity2="2" periodicity3="1" phase1="0.0 * degree" phase2="180.0 * degree" phase3="180.0 * degree" id="t2" k1="0.42948937236 * mole**-1 * kilocalorie" k2="0.2543919562345 * mole**-1 * kilocalorie" k3="0.8736160241398 * mole**-1 * kilocalorie" 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" id="t3" k1="0.2516073078789 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" periodicity1="3" phase1="0.0 * degree" id="t4" k1="0.08586880062944 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" periodicity1="3" periodicity2="2" phase1="0.0 * degree" phase2="0.0 * degree" id="t5" k1="-0.07074403224063 * mole**-1 * kilocalorie" k2="0.3931231741139 * mole**-1 * kilocalorie" 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" phase2="180.0 * degree" id="t6" k1="0.07374657685912 * mole**-1 * kilocalorie" k2="-0.1972790277243 * mole**-1 * kilocalorie" 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" phase2="180.0 * degree" id="t7" k1="0.6406243801433 * mole**-1 * kilocalorie" k2="-1.405165265086 * mole**-1 * kilocalorie" 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" phase2="180.0 * degree" id="t8" k1="1.077457566744 * mole**-1 * kilocalorie" k2="-0.1136715754252 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" id="t9" k1="0.1006464828354 * mole**-1 * kilocalorie" k2="0.482791305955 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" id="t10" k1="0.1074498529241 * mole**-1 * kilocalorie" k2="0.4261849649125 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" id="t11" k1="0.2194553771389 * mole**-1 * kilocalorie" k2="0.6937444435835 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" id="t12" k1="0.1338552866344 * mole**-1 * kilocalorie" k2="0.6076851605113 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[*:4]" periodicity1="1" phase1="0.0 * degree" id="t13" k1="1.758154369737 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[#6X4;r3:4]" periodicity1="3" phase1="0.0 * degree" id="t14" k1="0.3832336907808 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4;r3:2]-@[#6X4;r3:3]-[*:4]" periodicity1="2" phase1="0.0 * degree" id="t15" k1="-2.743657257903 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]" periodicity1="2" periodicity2="1" phase1="0.0 * degree" phase2="0.0 * degree" id="t16" k1="-0.6703166759336 * mole**-1 * kilocalorie" k2="4.597466489339 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]~[#6X3:2]-[#6X4:3]-[*:4]" periodicity1="3" phase1="0.0 * degree" id="t17" k1="0.1812602534451 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X3:3]=[*:4]" periodicity1="2" phase1="0.0 * degree" id="t18" k1="-0.427959867982 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X3:3](~[#8X1])~[#8X1:4]" periodicity1="2" phase1="0.0 * degree" id="t18a" k1="-0.2045307565273 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X3:3](~!@[#7X3])~!@[#7X3:4]" periodicity1="2" phase1="0.0 * degree" id="t18b" k1="-0.1892404337724 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]" periodicity1="1" periodicity2="2" periodicity3="3" phase1="0.0 * degree" phase2="0.0 * degree" phase3="180.0 * degree" id="t19" k1="0.9162969507922 * mole**-1 * kilocalorie" k2="0.208078889572 * mole**-1 * kilocalorie" k3="-0.1737796012683 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" phase3="180.0 * degree" id="t19a" k1="-0.05752542044084 * mole**-1 * kilocalorie" k2="0.3423737582396 * mole**-1 * kilocalorie" k3="0.2544090180879 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" id="t20" k1="0.2699187392383 * mole**-1 * kilocalorie" k2="0.1936581772637 * mole**-1 * kilocalorie" 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" phase2="180.0 * degree" id="t21" k1="-0.1479457423917 * mole**-1 * kilocalorie" k2="0.5642954954317 * mole**-1 * kilocalorie" 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" phase2="180.0 * degree" id="t22" k1="-0.4910075247491 * mole**-1 * kilocalorie" k2="0.5641713237747 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" id="t23" k1="-0.2849592935905 * mole**-1 * kilocalorie" k2="0.2705828028812 * mole**-1 * kilocalorie" 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" phase2="180.0 * degree" id="t24" k1="-0.6027249766107 * mole**-1 * kilocalorie" k2="-0.2875027046256 * mole**-1 * kilocalorie" 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" phase2="0.0 * degree" phase3="0.0 * degree" phase4="270.0 * degree" phase5="90.0 * degree" id="t25" k1="-0.2577324477985 * mole**-1 * kilocalorie" k2="-0.1781695657288 * mole**-1 * kilocalorie" k3="-0.8015507420074 * mole**-1 * kilocalorie" k4="0.07125763939923 * mole**-1 * kilocalorie" k5="0.08110677910138 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0" idivf4="1.0" idivf5="1.0"></Proper>
<Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4]" periodicity1="4" periodicity2="3" periodicity3="2" periodicity4="2" periodicity5="1" periodicity6="1" phase1="270.0 * degree" phase2="0.0 * degree" phase3="180.0 * degree" phase4="270.0 * degree" phase5="270.0 * degree" phase6="0.0 * degree" id="t26" k1="0.1821840310834 * mole**-1 * kilocalorie" k2="-0.02943549724318 * mole**-1 * kilocalorie" k3="0.7822073629734 * mole**-1 * kilocalorie" k4="-0.1154354573733 * mole**-1 * kilocalorie" k5="-0.09037591883258 * mole**-1 * kilocalorie" k6="-0.5152151612155 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0" idivf4="1.0" idivf5="1.0" idivf6="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4;r3:2]-[#6X3:3]~[*:4]" periodicity1="1" phase1="0.0 * degree" id="t27" k1="0.4476220345854 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[#6X4:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" periodicity1="4" periodicity2="2" phase1="180.0 * degree" phase2="180.0 * degree" id="t28" k1="0.4906962395955 * mole**-1 * kilocalorie" k2="0.1972392762662 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" periodicity1="4" periodicity2="3" periodicity3="2" phase1="180.0 * degree" phase2="0.0 * degree" phase3="180.0 * degree" id="t29" k1="0.03365480695677 * mole**-1 * kilocalorie" k2="0.3315337048378 * mole**-1 * kilocalorie" k3="-0.1813801692186 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]-[#7X3:4]" periodicity1="2" periodicity2="1" periodicity3="3" phase1="0.0 * degree" phase2="180.0 * degree" phase3="180.0 * degree" id="t30" k1="-0.4094047131311 * mole**-1 * kilocalorie" k2="0.7214198085497 * mole**-1 * kilocalorie" k3="-0.4213069561783 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" periodicity1="2" periodicity2="1" periodicity3="3" phase1="180.0 * degree" phase2="180.0 * degree" phase3="180.0 * degree" id="t31" k1="1.189964268076 * mole**-1 * kilocalorie" k2="-0.621218830807 * mole**-1 * kilocalorie" k3="0.06495844961585 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3](~[#8X1])~[#8X1:4]" periodicity1="2" periodicity2="1" periodicity3="3" phase1="180.0 * degree" phase2="180.0 * degree" phase3="180.0 * degree" id="t31a" k1="1.761355676865 * mole**-1 * kilocalorie" k2="-0.2233803656273 * mole**-1 * kilocalorie" k3="-0.08184607083998 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" periodicity1="2" phase1="180.0 * degree" id="t32" k1="-0.4168025326006 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" periodicity1="4" periodicity2="3" periodicity3="2" phase1="180.0 * degree" phase2="0.0 * degree" phase3="180.0 * degree" id="t34" k1="0.2471586385669 * mole**-1 * kilocalorie" k2="-2.709272212403 * mole**-1 * kilocalorie" k3="2.355440994331 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4]" periodicity1="4" periodicity2="2" phase1="180.0 * degree" phase2="180.0 * degree" id="t35" k1="0.02771185535345 * mole**-1 * kilocalorie" k2="1.453560077229 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
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<Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]=;@[#6X3;r5:4]" periodicity1="1" phase1="180.0 * degree" id="t37" k1="-0.2801379561603 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4]" periodicity1="3" periodicity2="2" periodicity3="1" phase1="0.0 * degree" phase2="180.0 * degree" phase3="180.0 * degree" id="t40" k1="-0.8888508403012 * mole**-1 * kilocalorie" k2="1.347547544013 * mole**-1 * kilocalorie" k3="-0.1268083299631 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
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<Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" periodicity1="2" phase1="320.0 * degree" id="t42" k1="-0.9479154065382 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3](~[#8X1])~[#8X1:4]" periodicity1="2" phase1="320.0 * degree" id="t42a" k1="-0.4826638180162 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]~[#6X3:2]-[#6X3:3]~[*:4]" periodicity1="2" phase1="180.0 * degree" id="t43" k1="1.229562662833 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[*:1]-,:[#6X3:2]=[#6X3:3]-,:[*:4]" periodicity1="2" phase1="180.0 * degree" id="t45" k1="4.654738058203 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[#6X3:1]=[#6X3:2]-[#6X3:3]=[#8X1:4]" periodicity1="2" periodicity2="3" phase1="180.0 * degree" phase2="0.0 * degree" id="t48" k1="1.052002608629 * mole**-1 * kilocalorie" k2="0.6226434850844 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#6X3:1]=[#6X3:2]-[#6X3:3](~[#8X1])~[#8X1:4]" periodicity1="2" periodicity2="3" phase1="180.0 * degree" phase2="0.0 * degree" id="t48a" k1="-0.02403160784339 * mole**-1 * kilocalorie" k2="-1.083518405649 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]~[#7a:2]:[#6a:3]~[*:4]" periodicity1="2" phase1="180.0 * degree" id="t49" k1="4.305064155732 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[#1:1]-[#6X4:2]-[#7X3:3]-[#7X2:4]=[#7X2,#8X1]" periodicity1="3" periodicity2="2" phase1="0.0 * degree" phase2="180.0 * degree" id="t55" k1="0.2431981267078 * mole**-1 * kilocalorie" k2="4.606848645298 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#7X3$(*@1-[*]=,:[*][*]=,:[*]@1):3]-[*:4]" periodicity1="2" phase1="180.0 * degree" id="t56" k1="0.5332542282101 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" periodicity1="3" phase1="0.0 * degree" id="t62" k1="1.256849873507 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#7X4:2]-[#6X3:3]~[*:4]" periodicity1="1" phase1="0.0 * degree" id="t63" k1="-0.003553710469134 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[#8X2H0:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]" periodicity1="2" periodicity2="1" phase1="0.0 * degree" phase2="0.0 * degree" id="t68" k1="1.890066270967 * mole**-1 * kilocalorie" k2="-0.6501381532324 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
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<Proper smirks="[*:1]~[#7X3,#7X2-1:2]-[#6X3:3]~[*:4]" periodicity1="2" phase1="180.0 * degree" id="t73" k1="0.7020804385738 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]~[#7X3,#7X2-1:2]-!@[#6X3:3]~[*:4]" periodicity1="2" phase1="180.0 * degree" id="t74" k1="1.37153842814 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
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<Proper smirks="[#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4]" periodicity1="2" periodicity2="1" phase1="180.0 * degree" phase2="0.0 * degree" id="t76" k1="0.6343008945455 * mole**-1 * kilocalorie" k2="1.270507666688 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1]" periodicity1="2" periodicity2="1" phase1="180.0 * degree" phase2="0.0 * degree" id="t77" k1="2.511962403236 * mole**-1 * kilocalorie" k2="-0.5339410353404 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1]" periodicity1="2" periodicity2="1" phase1="180.0 * degree" phase2="0.0 * degree" id="t78" k1="1.353570333304 * mole**-1 * kilocalorie" k2="1.210419023716 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#7X3]" periodicity1="2" periodicity2="1" phase1="180.0 * degree" phase2="0.0 * degree" id="t79" k1="0.9750481401663 * mole**-1 * kilocalorie" k2="0.7926272147091 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
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<Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" periodicity1="6" periodicity2="5" periodicity3="4" periodicity4="3" periodicity5="2" periodicity6="1" phase1="0.0 * degree" phase2="0.0 * degree" phase3="0.0 * degree" phase4="0.0 * degree" phase5="180.0 * degree" phase6="0.0 * degree" id="t155" k1="-0.2727080925837 * mole**-1 * kilocalorie" k2="0.0294466056591 * mole**-1 * kilocalorie" k3="0.1583146108926 * mole**-1 * kilocalorie" k4="0.3501787760781 * mole**-1 * kilocalorie" k5="-0.3662581658181 * mole**-1 * kilocalorie" k6="2.14698681307 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0" idivf4="1.0" idivf5="1.0" idivf6="1.0"></Proper>
<Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" periodicity1="6" periodicity2="5" periodicity3="4" periodicity4="2" periodicity5="3" periodicity6="1" phase1="0.0 * degree" phase2="0.0 * degree" phase3="180.0 * degree" phase4="180.0 * degree" phase5="180.0 * degree" phase6="0.0 * degree" id="t156" k1="0.142362680367 * mole**-1 * kilocalorie" k2="-0.3230321042888 * mole**-1 * kilocalorie" k3="0.2524948234308 * mole**-1 * kilocalorie" k4="0.6528364511879 * mole**-1 * kilocalorie" k5="1.196977446782 * mole**-1 * kilocalorie" k6="1.167785785382 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0" idivf4="1.0" idivf5="1.0" idivf6="1.0"></Proper>
<Proper smirks="[*:1]~[#16X4,#16X3+0:2]-[#8X2:3]-[*:4]" periodicity1="1" periodicity2="2" phase1="0.0 * degree" phase2="0.0 * degree" id="t157" k1="3.0431043823 * mole**-1 * kilocalorie" k2="-0.3593529791623 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]-[#16X2,#16X3+1:2]-[#16X2,#16X3+1:3]-[*:4]" periodicity1="2" periodicity2="3" phase1="0.0 * degree" phase2="0.0 * degree" id="t158" k1="3.627584495399 * mole**-1 * kilocalorie" k2="0.3719185183686 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[*:1]-[#8X2:2]-[#15:3]~[*:4]" periodicity1="3" periodicity2="1" periodicity3="2" phase1="0.0 * degree" phase2="0.0 * degree" phase3="0.0 * degree" id="t159" k1="0.4282832518251 * mole**-1 * kilocalorie" k2="9.382773933827 * mole**-1 * kilocalorie" k3="-1.899750980497 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[#8X2:1]-[#15:2]-[#8X2:3]-[#6X4:4]" periodicity1="3" periodicity2="2" periodicity3="1" phase1="0.0 * degree" phase2="0.0 * degree" phase3="0.0 * degree" id="t160" k1="-0.7591901835796 * mole**-1 * kilocalorie" k2="-1.569732559885 * mole**-1 * kilocalorie" k3="8.204059562093 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0" idivf3="1.0"></Proper>
<Proper smirks="[*:1]~[#7:2]-[#15:3]~[*:4]" periodicity1="2" phase1="180.0 * degree" id="t161" k1="1.265542041067 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#7:2]-[#15:3]=[*:4]" periodicity1="2" periodicity2="3" phase1="180.0 * degree" phase2="0.0 * degree" id="t162" k1="2.012364097137 * mole**-1 * kilocalorie" k2="0.4145088037321 * mole**-1 * kilocalorie" idivf1="1.0" idivf2="1.0"></Proper>
<Proper smirks="[#6X3:1]-[#7:2]-[#15:3]=[*:4]" periodicity1="1" phase1="0.0 * degree" id="t163" k1="-1.94148850547 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]~[#7:2]=[#15:3]~[*:4]" periodicity1="3" phase1="0.0 * degree" id="t164" k1="-0.9670595402247 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[*:2]#[*:3]-[*:4]" periodicity1="1" phase1="0.0 * degree" id="t165" k1="0.0 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]~[*:2]-[*:3]#[*:4]" periodicity1="1" phase1="0.0 * degree" id="t166" k1="0.0 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]~[*:2]=[#6,#7,#16,#15;X2:3]=[*:4]" periodicity1="1" phase1="0.0 * degree" id="t167" k1="0.0 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
</ProperTorsions>
<ImproperTorsions version="0.3" potential="k*(1+cos(periodicity*theta-phase))" default_idivf="auto">
<Improper smirks="[*:1]~[#6X3:2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="5.230790565314 * mole**-1 * kilocalorie" id="i1"></Improper>
<Improper smirks="[*:1]~[#6X3:2](~[#8X1:3])~[#8:4]" periodicity1="2" phase1="180.0 * degree" k1="12.91569668378 * mole**-1 * kilocalorie" id="i2"></Improper>
<Improper smirks="[*:1]~[#7X3$(*~[#15,#16](!-[*])):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="13.7015994787 * mole**-1 * kilocalorie" id="i3"></Improper>
<Improper smirks="[*:1]~[#7X3$(*~[#6X3]):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="1.256262500552 * mole**-1 * kilocalorie" id="i4"></Improper>
<Improper smirks="[*:1]~[#7X3$(*~[#7X2]):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="-2.341750027278 * mole**-1 * kilocalorie" id="i5"></Improper>
<Improper smirks="[*:1]~[#7X3$(*@1-[*]=,:[*][*]=,:[*]@1):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="16.00585907359 * mole**-1 * kilocalorie" id="i6"></Improper>
<Improper smirks="[*:1]~[#6X3:2](=[#7X2,#7X3+1:3])~[#7:4]" periodicity1="2" phase1="180.0 * degree" k1="10.12246975417 * mole**-1 * kilocalorie" id="i7"></Improper>
</ImproperTorsions>
<vdW version="0.3" 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" switch_width="1.0 * angstrom" method="cutoff">
<Atom smirks="[#1:1]" epsilon="0.0157 * mole**-1 * kilocalorie" id="n1" rmin_half="0.6 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X4]" epsilon="0.01577948280971 * mole**-1 * kilocalorie" id="n2" rmin_half="1.48419980825 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X4]-[#7,#8,#9,#16,#17,#35]" epsilon="0.01640924602775 * mole**-1 * kilocalorie" id="n3" rmin_half="1.449786411317 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X4](-[#7,#8,#9,#16,#17,#35])-[#7,#8,#9,#16,#17,#35]" epsilon="0.0157 * mole**-1 * kilocalorie" id="n4" rmin_half="1.287 * angstrom"></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" id="n5" rmin_half="1.187 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X4]~[*+1,*+2]" epsilon="0.0157 * mole**-1 * kilocalorie" id="n6" rmin_half="1.1 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X3]" epsilon="0.01561134320353 * mole**-1 * kilocalorie" id="n7" rmin_half="1.443812569645 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X3]~[#7,#8,#9,#16,#17,#35]" epsilon="0.01310699839698 * mole**-1 * kilocalorie" id="n8" rmin_half="1.377051329051 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]" epsilon="0.01479744504464 * mole**-1 * kilocalorie" id="n9" rmin_half="1.370482808197 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#6X2]" epsilon="0.015 * mole**-1 * kilocalorie" id="n10" rmin_half="1.459 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#7]" epsilon="0.01409081474669 * mole**-1 * kilocalorie" id="n11" rmin_half="0.6192778454102 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#8]" epsilon="1.232599966667e-05 * mole**-1 * kilocalorie" id="n12" rmin_half="0.2999999999997 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#16]" epsilon="0.0157 * mole**-1 * kilocalorie" id="n13" rmin_half="0.6 * angstrom"></Atom>
<Atom smirks="[#6:1]" epsilon="0.0868793154488 * mole**-1 * kilocalorie" id="n14" rmin_half="1.953447017081 * angstrom"></Atom>
<Atom smirks="[#6X2:1]" epsilon="0.21 * mole**-1 * kilocalorie" id="n15" rmin_half="1.908 * angstrom"></Atom>
<Atom smirks="[#6X4:1]" epsilon="0.1088406109251 * mole**-1 * kilocalorie" id="n16" rmin_half="1.896698071741 * angstrom"></Atom>
<Atom smirks="[#8:1]" epsilon="0.2102061007896 * mole**-1 * kilocalorie" id="n17" rmin_half="1.706036917087 * angstrom"></Atom>
<Atom smirks="[#8X2H0+0:1]" epsilon="0.1684651402602 * mole**-1 * kilocalorie" id="n18" rmin_half="1.697783613804 * angstrom"></Atom>
<Atom smirks="[#8X2H1+0:1]" epsilon="0.2094735324129 * mole**-1 * kilocalorie" id="n19" rmin_half="1.682099169199 * angstrom"></Atom>
<Atom smirks="[#7:1]" epsilon="0.1676915150424 * mole**-1 * kilocalorie" id="n20" rmin_half="1.799798315098 * angstrom"></Atom>
<Atom smirks="[#16:1]" epsilon="0.25 * mole**-1 * kilocalorie" id="n21" rmin_half="2.0 * angstrom"></Atom>
<Atom smirks="[#15:1]" epsilon="0.2 * mole**-1 * kilocalorie" id="n22" rmin_half="2.1 * angstrom"></Atom>
<Atom smirks="[#9:1]" epsilon="0.061 * mole**-1 * kilocalorie" id="n23" rmin_half="1.75 * angstrom"></Atom>
<Atom smirks="[#17:1]" epsilon="0.2656001046527 * mole**-1 * kilocalorie" id="n24" rmin_half="1.85628721824 * angstrom"></Atom>
<Atom smirks="[#35:1]" epsilon="0.3218986365974 * mole**-1 * kilocalorie" id="n25" rmin_half="1.969806594135 * angstrom"></Atom>
<Atom smirks="[#53:1]" epsilon="0.4 * mole**-1 * kilocalorie" id="n26" rmin_half="2.35 * angstrom"></Atom>
<Atom smirks="[#3+1:1]" epsilon="0.0279896 * mole**-1 * kilocalorie" id="n27" rmin_half="1.025 * angstrom"></Atom>
<Atom smirks="[#11+1:1]" epsilon="0.0874393 * mole**-1 * kilocalorie" id="n28" rmin_half="1.369 * angstrom"></Atom>
<Atom smirks="[#19+1:1]" epsilon="0.1936829 * mole**-1 * kilocalorie" id="n29" rmin_half="1.705 * angstrom"></Atom>
<Atom smirks="[#37+1:1]" epsilon="0.3278219 * mole**-1 * kilocalorie" id="n30" rmin_half="1.813 * angstrom"></Atom>
<Atom smirks="[#55+1:1]" epsilon="0.4065394 * mole**-1 * kilocalorie" id="n31" rmin_half="1.976 * angstrom"></Atom>
<Atom smirks="[#9X0-1:1]" epsilon="0.003364 * mole**-1 * kilocalorie" id="n32" rmin_half="2.303 * angstrom"></Atom>
<Atom smirks="[#17X0-1:1]" epsilon="0.035591 * mole**-1 * kilocalorie" id="n33" rmin_half="2.513 * angstrom"></Atom>
<Atom smirks="[#35X0-1:1]" epsilon="0.0586554 * mole**-1 * kilocalorie" id="n34" rmin_half="2.608 * angstrom"></Atom>
<Atom smirks="[#53X0-1:1]" epsilon="0.0536816 * mole**-1 * kilocalorie" id="n35" rmin_half="2.86 * angstrom"></Atom>
<Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.1521 * mole**-1 * kilocalorie" id="n-tip3p-O" sigma="3.1507 * angstrom"></Atom>
<Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0 * mole**-1 * kilocalorie" id="n-tip3p-H" sigma="1 * angstrom"></Atom>
</vdW>
<Electrostatics version="0.3" scale12="0.0" scale13="0.0" scale14="0.8333333333" scale15="1.0" cutoff="9.0 * angstrom" switch_width="0.0 * angstrom" method="PME"></Electrostatics>
<LibraryCharges version="0.3">
<LibraryCharge smirks="[#3+1:1]" charge1="1.0 * elementary_charge" id="Li+"></LibraryCharge>
<LibraryCharge smirks="[#11+1:1]" charge1="1.0 * elementary_charge" id="Na+"></LibraryCharge>
<LibraryCharge smirks="[#19+1:1]" charge1="1.0 * elementary_charge" id="K+"></LibraryCharge>
<LibraryCharge smirks="[#37+1:1]" charge1="1.0 * elementary_charge" id="Rb+"></LibraryCharge>
<LibraryCharge smirks="[#55+1:1]" charge1="1.0 * elementary_charge" id="Cs+"></LibraryCharge>
<LibraryCharge smirks="[#9X0-1:1]" charge1="-1.0 * elementary_charge" id="F-"></LibraryCharge>
<LibraryCharge smirks="[#17X0-1:1]" charge1="-1.0 * elementary_charge" id="Cl-"></LibraryCharge>
<LibraryCharge smirks="[#35X0-1:1]" charge1="-1.0 * elementary_charge" id="Br-"></LibraryCharge>
<LibraryCharge smirks="[#53X0-1:1]" charge1="-1.0 * elementary_charge" id="I-"></LibraryCharge>
<LibraryCharge smirks="[#1]-[#8X2H2+0:1]-[#1]" charge1="-0.834 * elementary_charge" id="q-tip3p-O"></LibraryCharge>
<LibraryCharge smirks="[#1:1]-[#8X2H2+0]-[#1]" charge1="0.417 * elementary_charge" id="q-tip3p-H"></LibraryCharge>
</LibraryCharges>
<ToolkitAM1BCC version="0.3"></ToolkitAM1BCC>
</SMIRNOFF>