49835977 -OEChem-04232414203D 46 47 0 1 0 0 0 0 0999 V2000 -2.5827 3.6539 1.6240 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 1.8420 -0.5003 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 2.7571 1.1247 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -0.9495 2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 1.6139 -1.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 2.8144 0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 0.3607 0.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -1.4708 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 -2.0024 -0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8611 -0.7641 -0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4433 -2.5626 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -1.6830 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -1.0626 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -3.8063 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -1.8156 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 2.3077 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -1.5229 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.3886 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 2.8255 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -0.2740 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 -2.5003 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 3.0615 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 -0.0024 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -2.2288 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -0.9798 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -2.7879 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -0.4574 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -1.8006 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -2.8324 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.2164 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 -2.5936 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -1.0061 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 0.3645 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -4.5744 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -4.2280 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -3.5761 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -1.6016 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -1.2807 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -2.8832 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 2.1453 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 2.9550 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 0.4897 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -3.4765 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 0.9699 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -2.9895 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -0.7684 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 13 2 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 49835977 > 1.2 > 1 105 15 36 79 98 102 62 56 80 88 9 111 89 82 96 25 48 57 69 24 40 114 92 73 32 6 74 91 83 61 19 113 10 108 58 99 45 77 39 22 86 65 31 66 94 76 29 103 16 71 64 107 67 41 72 97 85 38 7 35 46 100 47 81 52 68 5 26 51 95 109 33 13 78 59 4 63 42 106 54 14 70 115 30 11 43 34 23 87 110 28 21 101 37 75 17 50 27 112 18 12 55 8 20 104 3 53 93 2 49 60 44 90 84 > 30 1 -0.06 10 0.42 13 0.57 15 0.44 16 -0.02 17 -0.14 18 -0.15 19 -0.15 2 1.5 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 3 -0.08 33 0.42 37 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.65 7 -0.91 8 -0.73 > 9 > 10 1 1 hydrophobe 1 12 hydrophobe 1 14 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 3 16 18 19 22 rings 6 17 20 21 23 24 25 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 02F86FC900000001 > 36.0055 > 50.764 > 1100329 8 18122908625081019217 11513181 2 18273222984157129895 11578080 2 17988638537629872106 116883 192 18340772546214158678 12788726 201 18266190430529528382 14251757 17 17968641775179043037 15210252 30 17749957798290788877 15297060 5 17484230861312475801 17093844 170 18262232347557067876 17909252 39 18343029891141924558 20567600 299 18053376888730480229 20600515 1 17613952414739301008 20775438 99 17763152020246643951 20775530 9 18410581651683898781 20905425 154 18411141363232323501 23559900 14 18411407436768086227 238 59 17472983277702222819 3052486 1 18045492015521366618 463206 1 17910113847967713711 513532 50 17773873293186684117 59755656 215 18336546105733133788 70251023 43 18335980874625220443 7471813 234 18410005503597176958 > 500.56 8.91 5.37 1.54 3.22 2.34 0.01 -7.91 2.02 -0.33 -0.65 -0.21 0.37 -2.11 > 991.34 > 301.1 > 2 5 10 $$$$