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openff_unconstrained-2.2.0.offxml
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openff_unconstrained-2.2.0.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>2023-05-01</Date>
<Constraints version="0.3">
<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]~;@[*;r3:2]~;!@[*:3]" angle="116.7095408776 * degree" k="86.69934607138 * mole**-1 * radian**-2 * kilocalorie" id="a4"></Angle>
<Angle smirks="[*:1]~;!@[*;r3:2]~;!@[*:3]" angle="115.9538377298 * degree" k="143.5236950778 * mole**-1 * radian**-2 * kilocalorie" id="a5"></Angle>
<Angle smirks="[#1:1]-[*;r3:2]~;!@[*:3]" angle="115.2014395755 * degree" k="59.83227558927 * mole**-1 * radian**-2 * kilocalorie" id="a6"></Angle>
<Angle smirks="[#6r4:1]-;@[#6r4:2]-;@[#6r4:3]" angle="89.09045933161 * degree" k="137.1663189883 * mole**-1 * radian**-2 * kilocalorie" id="a7"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[!#1:3]" angle="116.1119228331 * degree" k="198.8091251681 * mole**-1 * radian**-2 * kilocalorie" id="a8"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[#1:3]" angle="112.7672664411 * degree" k="127.4957852391 * mole**-1 * radian**-2 * kilocalorie" id="a9"></Angle>
<Angle smirks="[*:1]~[#6X3:2]~[*:3]" angle="119.4567638338 * degree" k="163.2601846598 * mole**-1 * radian**-2 * kilocalorie" id="a10"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]~[*:3]" angle="119.5074475271 * degree" k="58.95181993638 * mole**-1 * radian**-2 * kilocalorie" id="a11"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]-[#1:3]" angle="117.2917302373 * degree" k="40.94599381827 * mole**-1 * radian**-2 * kilocalorie" id="a12"></Angle>
<Angle smirks="[*;r6:1]~;@[*;r5:2]~;@[*;r5;x2:3]" angle="123.6718030045 * degree" k="132.4302004178 * mole**-1 * radian**-2 * kilocalorie" id="a13"></Angle>
<Angle smirks="[*:1]~;!@[*;X3;r5:2]~;@[*;r5:3]" angle="124.3828295877 * degree" k="93.3437787353 * mole**-1 * radian**-2 * kilocalorie" id="a14"></Angle>
<Angle smirks="[#8X1:1]~[#6X3:2]~[#8:3]" angle="124.4582015756 * degree" k="132.8942221734 * mole**-1 * radian**-2 * kilocalorie" id="a15"></Angle>
<Angle smirks="[*:1]~[#6X2:2]~[*:3]" angle="178.03216488466285 * degree" k="107.4194290919 * mole**-1 * radian**-2 * kilocalorie" id="a16"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[*:3]" angle="176.02345454674733 * degree" k="90.26010426678 * mole**-1 * radian**-2 * kilocalorie" id="a17"></Angle>
<Angle smirks="[*:1]~[#7X4,#7X3,#7X2-1:2]~[*:3]" angle="113.427134661 * degree" k="247.1753093892 * mole**-1 * radian**-2 * kilocalorie" id="a18"></Angle>
<Angle smirks="[*:1]@-[r!r6;#7X4,#7X3,#7X2-1:2]@-[*:3]" angle="101.8111333859 * degree" k="220.9754121656 * mole**-1 * radian**-2 * kilocalorie" id="a18a"></Angle>
<Angle smirks="[#1:1]-[#7X4,#7X3,#7X2-1:2]-[*:3]" angle="109.8437182587 * degree" k="107.7335320241 * mole**-1 * radian**-2 * kilocalorie" id="a19"></Angle>
<Angle smirks="[*:1]~[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]~[*:3]" angle="118.8713703274 * degree" k="159.8476865049 * mole**-1 * radian**-2 * kilocalorie" id="a20"></Angle>
<Angle smirks="[#1:1]-[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]-[*:3]" angle="117.8883008362 * degree" k="83.88837030163 * mole**-1 * radian**-2 * kilocalorie" id="a21"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[*:3]" angle="118.3529005034 * degree" k="287.0584809104 * mole**-1 * radian**-2 * kilocalorie" id="a22"></Angle>
<Angle smirks="[*:1]~[#7X2+0r5:2]~[*:3]" angle="106.4653500571 * degree" k="285.4996432746 * mole**-1 * radian**-2 * kilocalorie" id="a22a"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[#6X2:3](~[#16X1])" angle="144.340950043 * degree" k="150.457344455 * mole**-1 * radian**-2 * kilocalorie" id="a23"></Angle>
<Angle smirks="[#1:1]-[#7X2+0:2]~[*:3]" angle="110.7901941102 * degree" k="125.5511150938 * mole**-1 * radian**-2 * kilocalorie" id="a24"></Angle>
<Angle smirks="[#6,#7,#8:1]-[#7X3:2](~[#8X1])~[#8X1:3]" angle="118.6935446398 * degree" k="145.8542847194 * mole**-1 * radian**-2 * kilocalorie" id="a25"></Angle>
<Angle smirks="[#8X1:1]~[#7X3:2]~[#8X1:3]" angle="124.5718156976 * degree" k="140.2729339925 * mole**-1 * radian**-2 * kilocalorie" id="a26"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[#7X1:3]" angle="175.86536907731292 * degree" k="107.0802702629 * mole**-1 * radian**-2 * kilocalorie" id="a27"></Angle>
<Angle smirks="[*:1]-[#8:2]-[*:3]" angle="111.8834415866 * degree" k="242.6290953611 * mole**-1 * radian**-2 * kilocalorie" id="a28"></Angle>
<Angle smirks="[#6X3,#7:1]~;@[#8;r:2]~;@[#6X3,#7:3]" angle="110.518486212 * degree" k="336.9647097957 * mole**-1 * radian**-2 * kilocalorie" id="a29"></Angle>
<Angle smirks="[*:1]-[#8X2+1:2]=[*:3]" angle="123.2810944648 * degree" k="322.9066368367 * mole**-1 * radian**-2 * kilocalorie" id="a30"></Angle>
<Angle smirks="[*:1]~[#16X4:2]~[*:3]" angle="119.7290589694 * degree" k="185.0859981634 * mole**-1 * radian**-2 * kilocalorie" id="a31"></Angle>
<Angle smirks="[*:1]-[#16X4,#16X3+0:2]~[*:3]" angle="107.7815933497 * degree" k="180.8081524956 * mole**-1 * radian**-2 * kilocalorie" id="a32"></Angle>
<Angle smirks="[*:1]~[#16X3$(*~[#8X1,#7X2]):2]~[*:3]" angle="102.6698871102 * degree" k="261.4074700783 * mole**-1 * radian**-2 * kilocalorie" id="a33"></Angle>
<Angle smirks="[*:1]~[#16X2,#16X3+1:2]~[*:3]" angle="98.8965935998 * degree" k="264.1504132967 * 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="112.6097345478 * degree" k="259.8820806137 * mole**-1 * radian**-2 * kilocalorie" id="a36"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X3:3]" angle="90.97642269289 * degree" k="235.6587594829 * mole**-1 * radian**-2 * kilocalorie" id="a37"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X4:3]" angle="98.58349824962 * degree" k="317.918724826 * mole**-1 * radian**-2 * kilocalorie" id="a38"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#1:3]" angle="94.66251900243 * degree" k="170.9767052862 * mole**-1 * radian**-2 * kilocalorie" id="a39"></Angle>
<Angle smirks="[*:1]~[#15:2]~[*:3]" angle="108.8675490483 * degree" k="165.6339434261 * 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="0.1512099469461 * 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="0.4779304074787 * mole**-1 * kilocalorie" k2="0.2037265218748 * mole**-1 * kilocalorie" k3="0.7103075976713 * 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="0.2589369441839 * 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="0.07907571191934 * 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="-0.269544379014 * mole**-1 * kilocalorie" k2="0.4014087419754 * 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="0.06886401538909 * mole**-1 * kilocalorie" k2="-0.2168728716536 * 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="0.5929530784082 * mole**-1 * kilocalorie" k2="-1.420598499895 * 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="1.150988147961 * mole**-1 * kilocalorie" k2="-0.06338364549853 * 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="0.1530418787175 * mole**-1 * kilocalorie" k2="0.2724725169041 * 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="0.09430791924148 * mole**-1 * kilocalorie" k2="0.4046608631506 * 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="0.1830959174774 * mole**-1 * kilocalorie" k2="0.743119773503 * 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="0.07979399439505 * mole**-1 * kilocalorie" k2="0.6831242813906 * 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="3.394241586067 * 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="0.4292689547518 * 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="-2.9936358208 * 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="-0.8972054512776 * mole**-1 * kilocalorie" k2="7.257531172896 * 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="0.1593014381622 * mole**-1 * kilocalorie" idivf1="1.0"></Proper>
<Proper smirks="[*:1]-[#6X4:2]-[#6X3:3]=[*:4]" periodicity1="2" phase1="0.0 * degree" id="t18" k1="-0.1108198397975 * 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="-0.4716099004644 * 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="0.9185876767106 * mole**-1 * kilocalorie" k2="0.6425577701341 * mole**-1 * kilocalorie" k3="-0.1398852887501 * 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="-0.1357954064409 * mole**-1 * kilocalorie" k2="0.09288369641652 * mole**-1 * kilocalorie" k3="0.2125147092398 * 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="0.1968177689364 * mole**-1 * kilocalorie" k2="0.1942195475784 * 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="-0.3336920332303 * mole**-1 * kilocalorie" k2="0.570914995449 * 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="-0.3873952235178 * mole**-1 * kilocalorie" k2="0.4624133457755 * 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="-0.2949722108967 * mole**-1 * kilocalorie" k2="0.2511397470225 * 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="-0.3030322028579 * mole**-1 * kilocalorie" k2="-0.3438492371655 * 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="-0.08091552219283 * mole**-1 * kilocalorie" k2="-0.3284968428644 * mole**-1 * kilocalorie" k3="-0.5774681982416 * mole**-1 * kilocalorie" k4="0.07661761167836 * mole**-1 * kilocalorie" k5="0.08993090949331 * 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="0.07197067113844 * mole**-1 * kilocalorie" k2="-0.06281393979731 * mole**-1 * kilocalorie" k3="0.619247613707 * mole**-1 * kilocalorie" k4="-0.2034690460115 * mole**-1 * kilocalorie" k5="-0.1912102388136 * mole**-1 * kilocalorie" k6="-0.6345695630056 * 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="0.1544070734646 * 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="0.533442828194 * mole**-1 * kilocalorie" k2="0.3436109289863 * 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="0.04970317666109 * mole**-1 * kilocalorie" k2="0.2407570399904 * mole**-1 * kilocalorie" k3="-0.2266359267767 * 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="-0.524074396952 * mole**-1 * kilocalorie" k2="1.678391996694 * mole**-1 * kilocalorie" k3="-0.04561225274584 * 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="1.44223989705 * mole**-1 * kilocalorie" k2="-0.257640921302 * mole**-1 * kilocalorie" k3="0.06499799857584 * 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="2.208238582187 * mole**-1 * kilocalorie" k2="0.1215097462865 * mole**-1 * kilocalorie" k3="0.3167697659326 * 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="-0.2352035982512 * 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="1.00291586732 * mole**-1 * kilocalorie" k2="1.034921612413 * 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="-1.057366717405 * mole**-1 * kilocalorie" k2="-1.551716045115 * mole**-1 * kilocalorie" k3="-0.6624073509624 * mole**-1 * kilocalorie" k4="1.523569586898 * mole**-1 * kilocalorie" k5="-1.878574664175 * mole**-1 * kilocalorie" k6="4.29615114582 * 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="0.6534136027864 * mole**-1 * kilocalorie" k2="-0.7108074231887 * mole**-1 * kilocalorie" k3="1.823558580249 * mole**-1 * kilocalorie" k4="-0.1149431629866 * mole**-1 * kilocalorie" k5="1.78040414386 * mole**-1 * kilocalorie" k6="3.285556318416 * 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="3.402958853045 * mole**-1 * kilocalorie" k2="-0.180404729618 * 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="4.633772317886 * mole**-1 * kilocalorie" k2="0.870289932007 * 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="0.4424414172911 * mole**-1 * kilocalorie" k2="10.41130176574 * mole**-1 * kilocalorie" k3="-2.09272636863 * 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="-0.7999109871897 * mole**-1 * kilocalorie" k2="-1.721236556654 * mole**-1 * kilocalorie" k3="9.191633962083 * 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="0.418624763119 * 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="5.218463532856 * mole**-1 * kilocalorie" id="i1"></Improper>
<Improper smirks="[*:1]~[#6X3:2](~[#8X1:3])~[#8:4]" periodicity1="2" phase1="180.0 * degree" k1="15.83681249641 * mole**-1 * kilocalorie" id="i2"></Improper>
<Improper smirks="[*:1]~[#7X3$(*~[#15,#16](!-[*])):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="13.79358477799 * mole**-1 * kilocalorie" id="i3"></Improper>
<Improper smirks="[*:1]~[#7X3$(*~[#6X3]):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="0.9459615146911 * mole**-1 * kilocalorie" id="i4"></Improper>
<Improper smirks="[*:1]~[#7X3$(*~[#7X2]):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="-1.096557002879 * mole**-1 * kilocalorie" id="i5"></Improper>
<Improper smirks="[*:1]~[#7X3$(*@1-[*]=,:[*][*]=,:[*]@1):2](~[*:3])~[*:4]" periodicity1="2" phase1="180.0 * degree" k1="20.02889788351 * mole**-1 * kilocalorie" id="i6"></Improper>
<Improper smirks="[*:1]~[#6X3:2](=[#7X2,#7X3+1:3])~[#7:4]" periodicity1="2" phase1="180.0 * degree" k1="9.814854281063 * 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>