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openff-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>2023-05-02</Date>
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</Bonds>
<Angles version="0.3" potential="harmonic">
<Angle smirks="[*:1]~[#6X4:2]-[*:3]" angle="110.0541537205 * degree ** 1" k="130.3229112923 * kilocalorie_per_mole ** 1 * radian ** -2" id="a1"></Angle>
<Angle smirks="[#1:1]-[#6X4:2]-[#1:3]" angle="108.2675846598 * degree ** 1" k="72.47488830557 * kilocalorie_per_mole ** 1 * radian ** -2" id="a2"></Angle>
<Angle smirks="[*;r3:1]1~;@[*;r3:2]~;@[*;r3:3]1" angle="61.81070414264 * degree ** 1" k="114.5990722328 * kilocalorie_per_mole ** 1 * radian ** -2" id="a3"></Angle>
<Angle smirks="[*;r3:1]~;@[*;r3:2]~;!@[*:3]" angle="118.5575987373 * degree ** 1" k="58.98152644813 * kilocalorie_per_mole ** 1 * radian ** -2" id="a4"></Angle>
<Angle smirks="[*:1]~;!@[*;r3:2]~;!@[*:3]" angle="116.2966068743 * degree ** 1" k="119.5958527163 * kilocalorie_per_mole ** 1 * radian ** -2" id="a5"></Angle>
<Angle smirks="[#1:1]-[*;r3:2]~;!@[*:3]" angle="115.9538407096 * degree ** 1" k="76.56279052613 * kilocalorie_per_mole ** 1 * radian ** -2" id="a6"></Angle>
<Angle smirks="[#6r4:1]-;@[#6r4:2]-;@[#6r4:3]" angle="94.99678148269 * degree ** 1" k="176.6991212754 * kilocalorie_per_mole ** 1 * radian ** -2" id="a7"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[!#1:3]" angle="118.747130719 * degree ** 1" k="207.9778718871 * kilocalorie_per_mole ** 1 * radian ** -2" id="a8"></Angle>
<Angle smirks="[!#1:1]-[#6r4:2]-;!@[#1:3]" angle="113.2841270157 * degree ** 1" k="102.9385208013 * kilocalorie_per_mole ** 1 * radian ** -2" id="a9"></Angle>
<Angle smirks="[*:1]~[#6X3:2]~[*:3]" angle="119.4583214529 * degree ** 1" k="160.8862610557 * kilocalorie_per_mole ** 1 * radian ** -2" id="a10"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]~[*:3]" angle="119.5510295266 * degree ** 1" k="62.74822033081 * kilocalorie_per_mole ** 1 * radian ** -2" id="a11"></Angle>
<Angle smirks="[#1:1]-[#6X3:2]-[#1:3]" angle="114.5466816356 * degree ** 1" k="44.77674243532 * kilocalorie_per_mole ** 1 * radian ** -2" id="a12"></Angle>
<Angle smirks="[*;r6:1]~;@[*;r5:2]~;@[*;r5;x2:3]" angle="126.2859596256 * degree ** 1" k="121.6103661716 * kilocalorie_per_mole ** 1 * radian ** -2" id="a13"></Angle>
<Angle smirks="[*:1]~;!@[*;X3;r5:2]~;@[*;r5:3]" angle="125.4691535407 * degree ** 1" k="93.81057615443 * kilocalorie_per_mole ** 1 * radian ** -2" id="a14"></Angle>
<Angle smirks="[#8X1:1]~[#6X3:2]~[#8:3]" angle="124.7398931418 * degree ** 1" k="89.41072709104 * kilocalorie_per_mole ** 1 * radian ** -2" id="a15"></Angle>
<Angle smirks="[*:1]~[#6X2:2]~[*:3]" angle="178.0651310592217 * degree ** 1" k="113.5060139701 * kilocalorie_per_mole ** 1 * radian ** -2" id="a16"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[*:3]" angle="176.02345454674762 * degree ** 1" k="89.67466100966 * kilocalorie_per_mole ** 1 * radian ** -2" id="a17"></Angle>
<Angle smirks="[*:1]~[#7X4,#7X3,#7X2-1:2]~[*:3]" angle="113.5657646057 * degree ** 1" k="248.4703784285 * kilocalorie_per_mole ** 1 * radian ** -2" id="a18"></Angle>
<Angle smirks="[*:1]@-[r!r6;#7X4,#7X3,#7X2-1:2]@-[*:3]" angle="99.95413352455 * degree ** 1" k="221.9752789273 * kilocalorie_per_mole ** 1 * radian ** -2" id="a18a"></Angle>
<Angle smirks="[#1:1]-[#7X4,#7X3,#7X2-1:2]-[*:3]" angle="109.0930907548 * degree ** 1" k="70.3279539048 * kilocalorie_per_mole ** 1 * radian ** -2" id="a19"></Angle>
<Angle smirks="[*:1]~[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]~[*:3]" angle="119.7139604935 * degree ** 1" k="156.3299848723 * kilocalorie_per_mole ** 1 * radian ** -2" id="a20"></Angle>
<Angle smirks="[#1:1]-[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]-[*:3]" angle="117.7206514775 * degree ** 1" k="73.62358541036 * kilocalorie_per_mole ** 1 * radian ** -2" id="a21"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[*:3]" angle="118.8819342279 * degree ** 1" k="280.8881166441 * kilocalorie_per_mole ** 1 * radian ** -2" id="a22"></Angle>
<Angle smirks="[*:1]~[#7X2+0r5:2]~[*:3]" angle="106.8825685802 * degree ** 1" k="281.5812582789 * kilocalorie_per_mole ** 1 * radian ** -2" id="a22a"></Angle>
<Angle smirks="[*:1]~[#7X2+0:2]~[#6X2:3](~[#16X1])" angle="145.2072760913 * degree ** 1" k="141.3860220334 * kilocalorie_per_mole ** 1 * radian ** -2" id="a23"></Angle>
<Angle smirks="[#1:1]-[#7X2+0:2]~[*:3]" angle="115.2827736738 * degree ** 1" k="206.7597112098 * kilocalorie_per_mole ** 1 * radian ** -2" id="a24"></Angle>
<Angle smirks="[#6,#7,#8:1]-[#7X3:2](~[#8X1])~[#8X1:3]" angle="120.3961605783 * degree ** 1" k="129.0726320933 * kilocalorie_per_mole ** 1 * radian ** -2" id="a25"></Angle>
<Angle smirks="[#8X1:1]~[#7X3:2]~[#8X1:3]" angle="125.6424107368 * degree ** 1" k="128.3018745094 * kilocalorie_per_mole ** 1 * radian ** -2" id="a26"></Angle>
<Angle smirks="[*:1]~[#7X2:2]~[#7X1:3]" angle="175.2204655094496 * degree ** 1" k="113.0646717809 * kilocalorie_per_mole ** 1 * radian ** -2" id="a27"></Angle>
<Angle smirks="[*:1]-[#8:2]-[*:3]" angle="112.1393196333 * degree ** 1" k="219.8386532579 * kilocalorie_per_mole ** 1 * radian ** -2" id="a28"></Angle>
<Angle smirks="[#6X3,#7:1]~;@[#8;r:2]~;@[#6X3,#7:3]" angle="109.9960077654 * degree ** 1" k="345.4663305118 * kilocalorie_per_mole ** 1 * radian ** -2" id="a29"></Angle>
<Angle smirks="[*:1]-[#8X2+1:2]=[*:3]" angle="122.99067282760342 * degree ** 1" k="324.48394466290887 * kilocalorie_per_mole ** 1 * radian ** -2" id="a30"></Angle>
<Angle smirks="[*:1]~[#16X4:2]~[*:3]" angle="117.8415338721 * degree ** 1" k="187.3878316753 * kilocalorie_per_mole ** 1 * radian ** -2" id="a31"></Angle>
<Angle smirks="[*:1]-[#16X4,#16X3+0:2]~[*:3]" angle="105.786652096 * degree ** 1" k="178.7489500669 * kilocalorie_per_mole ** 1 * radian ** -2" id="a32"></Angle>
<Angle smirks="[*:1]~[#16X3$(*~[#8X1,#7X2]):2]~[*:3]" angle="109.4507948437 * degree ** 1" k="137.5018692942 * kilocalorie_per_mole ** 1 * radian ** -2" id="a33"></Angle>
<Angle smirks="[*:1]~[#16X2,#16X3+1:2]~[*:3]" angle="99.93570914999 * degree ** 1" k="222.4395580802 * 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="112.61656791037066 * degree ** 1" k="259.87697303478734 * kilocalorie_per_mole ** 1 * radian ** -2" id="a36"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X3:3]" angle="91.15614504153 * degree ** 1" k="230.8933075272 * kilocalorie_per_mole ** 1 * radian ** -2" id="a37"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#6X4:3]" angle="99.40136336702 * degree ** 1" k="332.2179642384 * kilocalorie_per_mole ** 1 * radian ** -2" id="a38"></Angle>
<Angle smirks="[#6X3:1]-[#16X2:2]-[#1:3]" angle="94.56971544796 * degree ** 1" k="171.3999166541 * kilocalorie_per_mole ** 1 * radian ** -2" id="a39"></Angle>
<Angle smirks="[*:1]~[#15:2]~[*:3]" angle="108.428561292 * degree ** 1" k="153.5766185577 * kilocalorie_per_mole ** 1 * radian ** -2" 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 ** 1" id="t1" k1="0.1581910392359 * 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="0.4600289164303 * mole ** -1 * kilocalorie ** 1" k2="0.3323202760824 * mole ** -1 * kilocalorie ** 1" k3="0.8806408129803 * 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="0.2780694070108 * 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="0.09115802613967 * 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="-0.3034383511627 * mole ** -1 * kilocalorie ** 1" k2="0.5915743714167 * 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="0.06792277769213 * mole ** -1 * kilocalorie ** 1" k2="-0.2304167440072 * 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="0.6349435620856 * mole ** -1 * kilocalorie ** 1" k2="-1.544801539817 * 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="0.9395039482751 * mole ** -1 * kilocalorie ** 1" k2="-0.07473542350181 * 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="0.2055979668444 * mole ** -1 * kilocalorie ** 1" k2="0.389728540119 * 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="0.08574262226798 * mole ** -1 * kilocalorie ** 1" k2="0.4271340146082 * 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="0.195932539376 * mole ** -1 * kilocalorie ** 1" k2="0.7774263585687 * 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="1.891234157768 * 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="0.4309744377451 * 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="-0.5064224953452 * mole ** -1 * kilocalorie ** 1" k2="4.124813100568 * 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="0.2242832533571 * 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="-0.4717850841354 * 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="0.9102983465974 * mole ** -1 * kilocalorie ** 1" k2="0.1849036216065 * mole ** -1 * kilocalorie ** 1" k3="-0.2148638144445 * 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="0.1584524008336 * mole ** -1 * kilocalorie ** 1" k2="0.143180884849 * 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="-0.3072378880404 * mole ** -1 * kilocalorie ** 1" k2="0.5864042826954 * 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="-0.5289144119069 * mole ** -1 * kilocalorie ** 1" k2="0.5271619061383 * 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="-0.4046430496003 * mole ** -1 * kilocalorie ** 1" k2="0.1863789519599 * 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="-0.5099974585657 * mole ** -1 * kilocalorie ** 1" k2="-0.286239602749 * 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="-0.2293104053318 * mole ** -1 * kilocalorie ** 1" k2="-0.2354699836984 * mole ** -1 * kilocalorie ** 1" k3="-0.6059735125125 * mole ** -1 * kilocalorie ** 1" k4="-0.04959120625985 * mole ** -1 * kilocalorie ** 1" k5="-0.01216547121316 * mole ** -1 * kilocalorie ** 1" 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 ** 1" phase2="0.0 * degree ** 1" phase3="180.0 * degree ** 1" phase4="270.0 * degree ** 1" phase5="270.0 * degree ** 1" phase6="0.0 * degree ** 1" id="t26" k1="0.2051124956225 * mole ** -1 * kilocalorie ** 1" k2="0.1222025404441 * mole ** -1 * kilocalorie ** 1" k3="0.5713910176781 * mole ** -1 * kilocalorie ** 1" k4="-0.2342244994399 * mole ** -1 * kilocalorie ** 1" k5="-0.08908542422451 * mole ** -1 * kilocalorie ** 1" k6="-0.5928255913968 * mole ** -1 * kilocalorie ** 1" 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 ** 1" id="t27" k1="0.2960537636354 * mole ** -1 * kilocalorie ** 1" idivf1="1.0"></Proper>
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<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>
<Atom smirks="[#1:1]-[#8]" epsilon="1.232599966667e-05 * mole ** -1 * kilocalorie ** 1" id="n12" rmin_half="0.2999999999997 * angstrom ** 1"></Atom>
<Atom smirks="[#1:1]-[#16]" epsilon="0.0157 * mole ** -1 * kilocalorie ** 1" id="n13" rmin_half="0.6 * angstrom ** 1"></Atom>
<Atom smirks="[#6:1]" epsilon="0.0868793154488 * mole ** -1 * kilocalorie ** 1" id="n14" rmin_half="1.953447017081 * angstrom ** 1"></Atom>
<Atom smirks="[#6X2:1]" epsilon="0.21 * mole ** -1 * kilocalorie ** 1" id="n15" rmin_half="1.908 * angstrom ** 1"></Atom>
<Atom smirks="[#6X4:1]" epsilon="0.1088406109251 * mole ** -1 * kilocalorie ** 1" id="n16" rmin_half="1.896698071741 * angstrom ** 1"></Atom>
<Atom smirks="[#8:1]" epsilon="0.2102061007896 * mole ** -1 * kilocalorie ** 1" id="n17" rmin_half="1.706036917087 * angstrom ** 1"></Atom>
<Atom smirks="[#8X2H0+0:1]" epsilon="0.1684651402602 * mole ** -1 * kilocalorie ** 1" id="n18" rmin_half="1.697783613804 * angstrom ** 1"></Atom>
<Atom smirks="[#8X2H1+0:1]" epsilon="0.2094735324129 * mole ** -1 * kilocalorie ** 1" id="n19" rmin_half="1.682099169199 * angstrom ** 1"></Atom>
<Atom smirks="[#7:1]" epsilon="0.1676915150424 * mole ** -1 * kilocalorie ** 1" id="n20" rmin_half="1.799798315098 * angstrom ** 1"></Atom>
<Atom smirks="[#16:1]" epsilon="0.25 * mole ** -1 * kilocalorie ** 1" id="n21" rmin_half="2.0 * angstrom ** 1"></Atom>
<Atom smirks="[#15:1]" epsilon="0.2 * mole ** -1 * kilocalorie ** 1" id="n22" rmin_half="2.1 * angstrom ** 1"></Atom>
<Atom smirks="[#9:1]" epsilon="0.061 * mole ** -1 * kilocalorie ** 1" id="n23" rmin_half="1.75 * angstrom ** 1"></Atom>
<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>
<Atom smirks="[#53:1]" epsilon="0.4 * mole ** -1 * kilocalorie ** 1" id="n26" rmin_half="2.35 * angstrom ** 1"></Atom>
<Atom smirks="[#3+1:1]" epsilon="0.0279896 * mole ** -1 * kilocalorie ** 1" id="n27" rmin_half="1.025 * angstrom ** 1"></Atom>
<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>
<Atom smirks="[#53X0-1:1]" epsilon="0.0536816 * mole ** -1 * kilocalorie ** 1" id="n35" rmin_half="2.86 * angstrom ** 1"></Atom>
<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>
</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>
<LibraryCharge smirks="[#55+1:1]" charge1="1.0 * elementary_charge ** 1" id="Cs+"></LibraryCharge>
<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>
</LibraryCharges>
<ToolkitAM1BCC version="0.3"></ToolkitAM1BCC>
</SMIRNOFF>