49835978 -OEChem-05211305533D 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 18192988446951021760 11135609 12 18272381888470405168 11513181 2 18041267825049499054 11578080 2 13541885834753886004 12107698 1 18335142037415411175 12156800 1 17554084247193541056 12166972 35 18059849580486639607 12422481 6 17973693013444115537 12596602 18 13110962033407543791 12645989 146 18336267945717841286 12788726 201 18337659932360625102 13140716 1 18337949125356643528 13402501 40 18343871008947102253 14068700 675 18187367674652918273 14464042 87 18260260850684281305 15081414 286 18339633426229544153 15210252 30 17844802595290401420 16112460 7 18263070154143148321 17093844 170 18339646612217025264 20567600 299 17973166127782594552 23419403 2 17605864566952445578 23559900 14 18409451375628096130 3014063 31 18410855481640116564 3052486 1 18197227055775431802 338550 245 18340762732272461781 340366 18 18114465578238836511 354706 35 17041495912465782701 513532 50 17532375270550306484 5265222 85 17550094871511972140 > 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 $$$$