smile	binding.affinity
[H]N1C([H])([H])C([H])([H])C([H])(C(=O)N(C([H])([H])[H])C([H])([H])C2=C([H])C(=NO2)C2=C([H])C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	350
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C([H])C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	120
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C(Cl)SC([H])=C2[H])C([H])([H])C1([H])[H]	130
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C(Cl)C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	410
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C([H])([H])[H])C([H])([H])C1([H])[H]	1300
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	4600
[H]N1C([H])([H])C([H])([H])C([H])(C2=NC([H])=C(S2)C2=C([H])C(=NO2)C2=C([H])C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	33
[H]N1C([H])([H])C([H])([H])C([H])(C2=NC([H])=C(N2C([H])([H])[H])C2=C([H])C(=NO2)C2=C(F)C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	12
[H]N1C([H])([H])C([H])([H])C([H])(C2=NC([H])=C(N2C([H])([H])C([H])([H])[H])C2=C([H])C(=NO2)C2=C(F)C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	3
[H]N1C([H])([H])C([H])([H])C(F)(C2=NC([H])=C(N2C([H])([H])[H])C2=C([H])C(=NO2)C2=C(F)C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	34
[H]N1C([H])([H])C([H])([H])C(F)(C2=NC([H])=C(N2C([H])([H])C([H])([H])[H])C2=C([H])C(=NO2)C2=C(F)C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	3
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C([H])C(F)=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	270
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C([H])C([H])=C(F)C([H])=C2Cl)C([H])([H])C1([H])[H]	220
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C([H])C([H])=C([H])C(F)=C2Cl)C([H])([H])C1([H])[H]	230
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C([H])C([H])=NC([H])=C2Cl)C([H])([H])C1([H])[H]	200
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(C3=C([H])C(=NO3)C3=C([H])C([H])=C([H])C([H])=C3Cl)=C2C([H])([H])[H])C([H])([H])C1([H])[H]	18
[H]N1[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]([H])(C1=C([H])C(=NO1)C([H])([H])[H])C2([H])[H]	0.895
[H]OC([H])([H])C([H])([H])N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	2790.5
[H]C1=C([H])C([H])=C(C([H])=C1[H])N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	6581
[H]C1=C([H])C(=C([H])C([H])=C1Cl)N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	8285
[H]N1[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]([H])(C1=C([H])N=C(Cl)C([H])=C1[H])C2([H])[H]	63.8
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	262
[H]N([H])C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	1995
[H]N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	413
[H]N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]	825
[H]OC([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	4071.5
[H]N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	838
[H]C([H])([H])N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H]	5145.5
[H]N(C(=O)C(\[H])=C(/[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	5661
[H]\C(=C(\[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])[H])C([H])([H])[H]	1408
[H]C([H])([H])N(C(=S)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	3947.5
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(C3=C([H])C(=NO3)C3=C([H])C([H])=C([H])C([H])=C3[H])=C2C([H])([H])[H])C([H])([H])C1([H])[H]	1200
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(=C2[H])C2=C([H])C(=NO2)C2=C(F)C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	48
[H]N1C([H])([H])C([H])([H])C([H])(N2N=C([H])C(C3=C([H])C(=NO3)C3=C(F)C([H])=C([H])C([H])=C3Cl)=C2C([H])([H])[H])C([H])([H])C1([H])[H]	6
[H]C1=NC([H])=C(C([H])=C1[H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]	5650
[H]N1C([H])([H])C([H])([H])[C@]1([H])C([H])([H])OC1=C([H])N=C(Cl)C([H])=C1[H]	20
[H]N1C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C([H])C([H])=C3[H])C([H])([H])[C@@]12[H]	1600
[H]N1C([H])([H])C([H])([H])[C@@]11C([H])([H])N(C2=C([H])N=C(Cl)C([H])=C2[H])C([H])([H])C1([H])[H]	2500
[H]N(C(=O)OC([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	13
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])(O[C@@]1([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N+]3(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])C2([H])[H]	210
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N1[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]([H])(OC1([H])C3=C([H])C([H])=C([H])C([H])=C3C([H])([H])C([H])([H])C3=C1C([H])=C([H])C([H])=C3[H])C2([H])[H]	460
[H]N1C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C([H])C([H])=C3[H])C([H])([H])[C@@]2([H])C1([H])[H]	40
[H]N1C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C([H])C(OC([H])([H])C([H])([H])[H])=C3[H])C([H])([H])[C@@]2([H])C1([H])[H]	370
[H]C1=NC([H])=C(C([H])=C1C1=C([H])C([H])=C([H])C(F)=N1)[C@@]1([H])C([H])([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H]	0.54
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C(Br)N=C2[H])C([H])([H])C1([H])[H]	1346.93
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(O\C([H])=C(\[H])C([H])([H])[H])=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	1045.295
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(Cl)=C(Br)N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	8.275
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(Br)=C(Cl)N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	29.475
[H]OC1=C(I)N=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H]	250.255
[H]C([H])=C([H])OC1=C([H])N=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H]	550.745
[H]N([H])C(=O)C1=C([H])N=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H]	6451.225
[H]OC1=C([H])N=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H]	71.825
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(OC([H])([H])[H])=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	707.225
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C(Br)N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	32.785
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C(SC([H])([H])C([H])([H])[H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	2318.33
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C(OC([H])([H])[H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	5567.3
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(OC([H])([H])C([H])([H])[H])=C(Br)N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	128.9555
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(OC([H])([H])[H])=C(Cl)N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	45.938
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C3=C([H])C([H])=C([H])C([H])=C3N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	1818.695
[H]C([H])=C([H])OC1=C(Br)N=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H]	55.148
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	115.5
[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC2=C([H])C(Cl)=C([H])N=C2[H])C1([H])[H]	826.21
[H]N1C([H])([H])C([H])([H])C([H])([H])N(C2=C([H])C(OC([H])([H])[H])=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	60.615
[H]N1C([H])([H])C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	18.6005
[H]N1C([H])([H])C([H])([H])C([H])([H])N(C2=C([H])C([H])=C(Br)N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	0.8685
[H]N1C([H])([H])C([H])([H])C([H])([H])N(C2=C([H])C(Cl)=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	85.91
[H]C([H])=C([H])OC1=C(Br)N=C([H])C(=C1[H])N1C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H]	120.13
[H]N1C([H])([H])C([H])([H])C([H])([H])N(C2=C([H])C(Br)=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	92.395
[H]N1[C@]2([H])C([H])=C(C3=C([H])C([H])=C([H])N=C3[H])C([H])([H])[C@@]1([H])C([H])([H])C2([H])[H]	503.38
[H]N1[C@@]2([H])C([H])=C(C3=C([H])C([H])=C([H])N=C3[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C2([H])[H]	603.365
[H]N1[C@@]2([H])C([H])=C(C3=C([H])C(OC([H])([H])[H])=C([H])N=C3[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C2([H])[H]	2184.09
[H]N1C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])OC1=C([H])C([H])=C([H])N=C1[H]	354.73
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(OC([H])([H])[H])=C(Br)N=C2[H])C([H])([H])C1([H])[H]	8582.205
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(OC([H])([H])C([H])([H])OC([H])([H])[H])=C([H])N=C2[H])C([H])([H])C([H])([H])C1([H])[H]	4356.02
[H]N(C(=O)C1=C([H])C(=C(S1)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C(C([H])=C1C([H])([H])[H])C([H])([H])[H]	1000
[H]C1=C([H])C([H])=C(C#C[C@@]2([H])N(C(=O)[C@@]([H])(C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C2([H])[H])C([H])([H])[H])C([H])=C1[H]	7943.28
[H]C1=C([H])C2=C(C([H])=C([H])C(C#C[C@@]3([H])N(C(=O)[C@@]([H])(C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C3([H])[H])C([H])([H])[H])=C2[H])N1C([H])([H])[H]	1995.26
[H]C1=C([H])C2=C(O1)C([H])=C([H])C(C#C[C@@]1([H])N(C(=O)[C@@]([H])(C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C1([H])[H])C([H])([H])[H])=C2[H]	5011.87
[H]C([H])=C([H])OC1=C([H])N=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]	3888.165
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C(Br)=C(Cl)N=C2[H])C([H])([H])C1([H])[H]	4086.185
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C([H])C([H])=C3[H])C([H])([H])[C@]12[H]	200.96
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(Cl)C([H])=C3[H])C([H])([H])[C@]12[H]	18.435
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C([H])C(Br)=C3[H])C([H])([H])[C@]12[H]	575.68
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(Cl)C(Cl)=C3[H])C([H])([H])[C@]12[H]	46.65
[H]N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(Br)C(Br)=C3[H])C([H])([H])[C@@]12[H]	41.81
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(Cl)C(=C3[H])C([H])([H])[H])C([H])([H])[C@]12[H]	27.005
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C([H])C(C#N)=C3[H])C([H])([H])[C@]12[H]	1905.46
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C([H])C(OC([H])([H])[H])=C3[H])C([H])([H])[C@]12[H]	1410.175
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])[C@]12[H]	3599.815
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C([H])C(OC([H])([H])C([H])([H])[H])=C3[H])C([H])([H])[C@]12[H]	982.78
[H]N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C([H])C(=C3[H])C([H])([H])[H])C([H])([H])[C@@]12[H]	645.65
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(C([H])=C3[H])[N+]([O-])=O)C([H])([H])[C@]12[H]	104.825
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(Br)C(OC([H])([H])[H])=C3[H])C([H])([H])[C@]12[H]	191.985
[H]N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N(C3=C([H])N=C(Br)C(C#N)=C3[H])C([H])([H])[C@]12[H]	6.17
[H]O\N=C(\N([H])[H])C1=C([H])C(=C([H])N=C1[H])N1C([H])([H])C([H])([H])[C@]2([H])C([H])([H])N([H])[C@]2([H])C1([H])[H]	181.97
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])C([H])=C([H])N=C3[H])[C@@]2([H])C1([H])[H]	909.96
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C(Cl)C([H])=C3[H])[C@@]2([H])C1([H])[H]	125.475
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C(Cl)C(Cl)=C3[H])[C@@]2([H])C1([H])[H]	223.49
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C(Cl)C(=C3[H])C([H])([H])[H])[C@@]2([H])C1([H])[H]	105.38
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C(Br)C(OC([H])([H])[H])=C3[H])[C@@]2([H])C1([H])[H]	949.12
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C([H])C(C#N)=C3[H])[C@@]2([H])C1([H])[H]	2068.8
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C(Br)C(C#N)=C3[H])[C@@]2([H])C1([H])[H]	141.715
[H]N([H])C(=O)C1=C([H])C(=C([H])N=C1Br)N1C([H])([H])[C@]2([H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@]12[H]	908.975
[H]N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N(C3=C([H])N=C([H])C(OC([H])([H])[H])=C3[H])[C@@]2([H])C1([H])[H]	4429.475