1580265 -OEChem-04232414393D 42 44 0 0 0 0 0 0 0999 V2000 4.8907 -2.7455 -1.2645 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 2.0914 -1.0455 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 3.6863 -2.4542 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 1.3319 2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 0.2394 1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -1.6107 -2.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 2.4836 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 -0.2402 -0.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 2.9254 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 1.9584 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 1.7123 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 1.4052 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 2.7933 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 0.5597 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.6871 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -1.5937 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 0.3489 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -2.2436 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 -2.2427 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -0.8274 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 1.2151 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -3.5778 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 -3.5770 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 -1.1465 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 0.8961 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -4.2444 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -0.2845 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 2.9997 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 3.9274 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 2.3418 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 1.8893 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 0.2899 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.1784 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 -1.8017 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 -1.4964 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 2.1375 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -4.1102 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -4.0974 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 1.5671 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -5.2831 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 -0.5180 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 -2.2302 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 11 2 0 0 0 0 5 14 2 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 1580265 > 0.8 > 1 68 229 130 218 239 127 202 84 82 236 3 51 67 106 213 53 88 95 220 129 31 188 190 208 72 235 178 171 166 177 110 80 162 91 160 116 197 30 191 170 2 65 32 156 38 161 196 50 200 150 74 21 13 148 151 93 59 78 26 223 222 132 114 140 212 94 134 128 136 240 124 52 71 69 85 23 172 145 44 97 185 73 199 230 41 237 92 142 231 183 155 34 180 158 138 81 189 62 216 22 238 49 6 126 214 123 17 187 233 28 226 35 157 9 107 192 143 45 225 121 103 163 117 201 186 10 164 39 36 47 165 184 64 60 181 173 232 89 96 18 198 24 12 193 122 11 111 118 182 104 146 61 43 176 204 42 48 86 141 8 153 54 76 125 112 14 109 90 105 206 5 46 75 227 98 29 115 174 77 15 4 224 37 101 234 27 168 16 135 219 147 169 40 57 159 195 20 215 133 113 25 149 100 99 63 83 108 56 167 139 70 7 194 203 207 19 205 120 217 119 66 228 102 175 154 55 209 211 79 58 152 179 221 144 131 137 87 33 210 > 38 1 -0.11 10 0.06 11 0.62 12 0.12 13 0.58 14 0.57 15 -0.18 16 0.12 17 0.03 18 0.08 19 -0.15 2 -0.24 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 27 -0.15 3 -0.38 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 5 -0.57 6 -0.53 7 -0.42 8 -0.55 9 0.3 > 6.4 > 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 2 7 11 12 13 rings 6 16 18 19 22 23 26 rings 6 17 20 21 24 25 27 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 00181CE900000001 > 66.9119 > 45.675 > 10305334 12 16407055738807407258 11014199 57 17977101589173278706 11315621 246 18335428980550082780 11370993 144 17918278644994916576 11552529 35 17416958607411810788 12422481 6 18197524907441265579 12633257 1 15984554436932518858 13402501 40 18200596869735764998 14251757 5 18411140238330498442 14910302 57 18338231545305137404 15927050 60 17982165618457535217 16110190 28 18339369689456891928 17627616 140 17328036369268714214 19958102 18 18265045839209434742 20775530 9 18049715514519752714 21133410 230 17901987112909384331 23559900 14 18273207617460749680 2818148 4 17830467433227685691 3298306 158 17762327020782476678 340366 18 18187082910105824821 5080951 261 18042941260773524568 5265222 85 18266469715252376764 56633871 153 18053672657422448387 57091435 65 17545607111232358622 6433294 58 18268994185755519434 6437827 68 18195810670325349838 7097593 13 17905893926408475183 > 541.72 9.57 5.38 1.68 13.73 3.07 0.49 2.37 -1.1 -4.76 1.85 -0.17 -0.69 1.86 > 1128.315 > 313.8 > 2 5 10 $$$$