49835978 -OEChem-04232408273D 49 50 0 1 0 0 0 0 0999 V2000 -2.3187 3.0891 1.5785 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 2.1394 -0.1912 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 2.5835 1.2896 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 0.2786 0.7079 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 1.0174 -1.1935 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1349 -0.8867 -1.1061 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 -0.7003 1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 2.1432 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 3.0636 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.5639 0.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -2.1026 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.6441 -0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7509 -0.5581 -0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4392 -2.2969 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -1.0714 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -1.1064 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -3.3975 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -2.7885 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 2.4141 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 -2.0954 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 2.5240 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.6310 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.9149 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 2.7503 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -0.8063 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 -0.9865 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -1.2706 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 2.8045 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2266 -0.1145 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -2.4401 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -0.1883 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -1.5406 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -2.7348 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -0.3699 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 -1.8664 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -0.5471 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 0.4442 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -4.1467 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -3.9037 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -2.9961 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -2.3383 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -3.8044 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -2.8731 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 2.4448 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -1.7625 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -2.2749 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 2.8645 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -0.6308 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -1.1346 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 16 2 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 49835978 > 1.2 > 1 19 81 55 83 82 58 107 101 124 115 119 100 59 114 80 70 45 78 125 117 129 127 109 44 68 86 29 67 123 32 76 96 49 69 73 74 3 89 91 7 27 62 75 33 40 18 54 106 95 103 128 97 53 108 79 113 122 37 84 92 60 14 64 65 102 63 66 85 36 105 50 30 57 112 48 39 104 98 61 38 4 23 12 34 10 111 118 121 31 43 9 94 16 126 46 24 21 71 26 41 56 77 25 93 42 120 8 51 13 22 99 88 110 15 90 47 17 6 2 72 52 116 28 20 5 87 11 35 > 33 1 -0.06 10 -0.91 11 -0.73 13 0.42 16 0.57 18 0.44 19 -0.02 2 1.5 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.1 29 1.16 3 -0.08 37 0.42 4 -0.34 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.65 9 -0.65 > 10 > 10 1 1 hydrophobe 1 10 donor 1 11 donor 1 15 hydrophobe 1 17 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 3 19 21 24 28 rings 6 20 22 23 25 26 27 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 02F86FCA00000001 > 38.5851 > 50.764 > 1100329 8 18196096538689477824 11135609 12 18260818286026379312 11513181 2 18059586783984907694 11578080 2 13479711926831695668 12107698 1 18342173324080725479 12156800 1 17537964045225712064 12166972 35 18041005029223350263 12422481 6 17983046408537763617 12596602 18 13045944599437357199 12645989 146 18341047415389601158 12788726 201 18339655430000921550 13140716 1 18339366236931056840 13402501 40 18333444353065804333 14068700 675 18201717310707441369 14464042 87 18272939323559133657 15081414 286 18337681934824162521 15210252 30 17823706450371857036 16112460 7 18270130019520850209 17093844 170 18337668749712446192 20567600 299 17983573293102303224 23419403 2 17630298915072263810 23559900 14 18411979174335189634 3014063 31 18410575067520328020 3052486 1 18191857930043604090 338550 245 18336552629235263453 340366 18 18130504218777714463 354706 35 17041746064246003629 513532 50 17559673021826760372 5265222 85 17541953421699987756 59755656 215 18410856603465591236 > 561.06 11.34 4.72 1.5 5.29 2.28 0.02 -5.88 2.56 -3.1 -0.74 0.28 0.35 -0.89 > 1126.814 > 334.6 > 2 5 10 $$$$