10140464 -OEChem-10091916393D 53 55 0 0 0 0 0 0 0999 V2000 4.5412 -3.2164 -1.0819 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 -0.6876 -1.8984 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 -1.1941 -1.9731 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 2.2295 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -0.7639 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -2.6902 -0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 3.5255 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 3.4402 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 2.3542 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 3.5813 2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 4.8577 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 2.2166 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 1.5065 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 2.1263 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 1.1564 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 0.4464 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 0.2713 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.8353 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.3377 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 0.8242 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -1.5377 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3884 -0.3757 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -1.5567 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -1.3318 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -2.6520 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 -2.0069 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -3.2591 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -1.9676 2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -3.2199 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 -2.5741 2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 4.2877 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 3.4989 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 3.7237 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 4.4275 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 2.6804 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 4.9410 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 5.7163 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 4.9640 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 2.8975 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 1.5949 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 2.9804 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 2.1378 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 1.0795 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -0.2348 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -0.3155 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 1.7366 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 -0.3908 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -2.4884 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -1.5470 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -3.7613 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -1.4685 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -3.6929 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 -2.5456 3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 10140464 > 1 > 1 233 39 208 264 230 33 133 199 244 102 59 192 114 61 147 13 139 93 63 236 144 212 44 202 156 243 76 191 96 38 127 262 224 246 242 226 83 65 57 24 43 37 179 252 162 160 258 101 189 143 70 239 173 229 25 150 234 216 34 196 168 172 36 92 148 124 259 211 188 254 206 240 4 106 35 81 64 154 16 213 267 261 241 2 232 265 82 195 130 247 228 215 86 66 260 197 219 231 22 205 117 67 159 251 201 3 71 194 169 120 135 249 203 30 109 125 155 23 210 90 80 255 115 145 221 104 20 187 140 98 149 128 21 100 10 112 72 204 235 209 153 181 78 103 223 253 151 171 32 198 29 218 177 248 263 158 62 48 45 170 217 116 131 161 220 79 84 75 108 17 178 132 42 157 164 176 52 12 193 152 95 134 105 237 60 227 142 110 182 41 99 163 183 174 7 165 31 89 18 250 123 175 91 167 11 58 77 121 107 94 69 136 257 113 180 266 54 238 214 200 245 56 222 141 6 53 26 126 73 15 119 46 184 225 146 97 51 166 186 74 5 190 185 49 88 85 68 27 14 256 138 28 122 40 87 111 129 8 55 118 137 207 9 50 19 47 > 41 1 -0.23 12 -0.15 13 -0.15 14 0.42 15 -0.15 16 -0.15 17 0.08 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 1.19 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 39 0.15 4 -0.56 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.17 7 0.14 8 0.28 9 -0.14 > 9 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 10 11 hydrophobe 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 9 12 13 15 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009ABB3000000001 > 105.3586 > 40.597 > 10577160 103 18339098077054525852 11513181 2 17836642294634651295 11828532 37 18261672692392442263 12156800 1 17693916520026461578 12788726 201 18337114462860385536 13122387 1 18117541037173758649 13402501 40 18338791333455623821 1361 2 16972232752767899551 14114206 34 18122888855288443300 14114211 68 17750247910858109759 14251740 79 18191879933118889342 14251757 17 18413666907160824522 14659021 117 18196935475020072714 14725015 67 18190439727537032379 14866123 147 17913495632234080665 14931854 50 18262799553748973974 15351339 4 18189325775897053739 17909252 39 18057598759915350722 18336668 15 17244385687613760234 19311894 1 17477490798650942574 19930381 70 17906444790334884511 20465049 17 18334574638276648283 20764821 26 18338249205735924366 20775438 99 17693914685970223735 20905425 154 18122043339578470397 21133410 32 16808452610750887738 21141583 151 18410007762470016481 22907989 373 17974042542119445918 23559900 14 18340200916226927517 238918 7 17260460899863018704 3298306 158 18043504219564488509 354706 35 17613704243033702703 437795 70 18271253724487881647 463206 1 18120083984025153785 474144 1 17535173458907624347 484985 159 15837920014556795438 5081480 168 18054818283590828348 513532 50 17914302797984978391 563151 248 17484544251336568769 5776283 40 18190470552522857204 7399639 24 17115227525398672483 > 591.17 8.65 5.96 2.06 1.58 3.69 -0.91 -5.08 6.58 -1.46 -1.91 -0.82 -0.76 1.49 > 1255.293 > 337.7 > 2 5 10 $$$$