11974 -OEChem-04192417203D 43 44 0 0 0 0 0 0 0999 V2000 -0.7721 -0.3239 -2.9439 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.2457 2.9125 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -2.4817 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -2.4655 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 2.6287 1.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 2.5064 -1.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 3.4956 -0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 3.4397 0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 -4.1442 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -3.2956 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -3.2928 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -1.2627 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -1.2686 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -0.1773 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -0.1608 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -1.1346 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 -1.1858 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 1.1845 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 1.1320 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 1.0496 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 1.0426 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 0.0922 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 0.0178 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 2.4635 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 2.3866 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 -4.7833 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -4.7933 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 -3.9530 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.7090 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -2.7106 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -3.9537 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 -1.9645 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -2.0340 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 1.8917 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 1.9025 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 0.1405 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 0.0307 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 1.8924 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 3.5286 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 1.7516 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 3.3899 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2726 4.2976 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 4.2191 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 24 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 25 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 24 2 0 0 0 0 7 42 1 0 0 0 0 8 25 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 11974 > 0.8 > 3 291 275 83 29 288 125 224 6 273 69 57 40 5 237 205 271 259 193 24 321 176 138 39 79 246 131 97 86 145 32 70 172 42 249 62 287 247 194 50 63 89 165 21 335 67 262 213 133 111 311 144 334 255 51 220 4 82 301 198 238 254 166 256 266 324 85 210 98 92 55 285 300 104 9 139 108 90 184 99 163 309 77 155 174 20 180 31 23 22 46 118 52 320 14 248 295 128 142 80 25 315 71 135 326 207 109 316 87 56 252 154 293 48 313 276 100 59 185 88 27 151 310 329 203 211 44 232 189 178 30 113 261 195 283 223 64 65 305 199 209 241 121 292 130 94 196 16 183 286 136 314 162 257 58 60 202 294 17 74 107 114 330 244 274 270 129 290 13 230 258 265 45 208 312 123 168 1 322 299 106 182 233 250 53 214 284 2 28 264 41 308 149 49 126 116 169 327 76 122 177 216 35 215 298 200 95 336 323 12 26 61 333 101 253 170 119 96 260 171 73 318 268 297 72 332 289 306 152 331 226 222 81 15 102 204 164 317 231 11 240 141 134 263 221 159 158 236 146 66 36 18 140 278 161 115 188 303 217 103 175 218 282 137 267 143 117 112 132 105 277 280 157 225 212 167 187 78 191 219 160 47 269 201 75 337 179 110 272 307 124 91 68 319 127 150 234 147 93 173 235 192 7 156 325 190 10 19 8 228 281 229 181 302 296 186 84 227 34 304 33 37 120 197 43 242 206 54 239 251 245 328 153 243 279 148 38 > 36 1 -0.11 10 0.28 11 0.28 12 0.08 13 0.08 14 0.11 15 0.11 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.41 25 0.41 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.36 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.85 6 -0.85 7 -0.85 8 -0.85 > 8 > 12 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 3 5 7 24 cation 3 6 8 25 cation 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002EC600000003 > 86.4571 > 60.981 > 10165383 225 18338248101734416735 10498660 4 18119233197995320254 10764073 3 11919042891753036511 107951 10 18271818942252360077 10937287 8 18410008849070232181 12156800 1 16044284396852171211 12173636 292 18339634646168717127 12633257 1 17825941529672013275 12788726 201 18124575729790720111 128993 33 18410564089563021675 13965767 371 17968369040196918492 14114206 34 16988295195888386457 14251764 75 18341343214366853129 14508693 111 15361406209390418993 14713325 29 17975701911388019746 151778 21 18338518513022728289 15475509 84 15164890015158580121 17921350 177 17391332036416152500 18785283 64 18120939404224466323 20465049 17 18126581032350671391 21475661 188 17758671149427356701 21756936 100 18270115850671231428 21860390 5 17481137900205538351 21864079 5 18410567388081684486 238 59 17757509068162131855 469060 322 16154543354070975943 474 4 18124303914326982407 5048184 11 18411698798463554193 5283173 99 18126007315906197752 57527573 199 17557951062279559370 6287921 2 18188502370684288910 7808743 9 18338238296561099640 > 494.71 8.55 4.71 2.09 0.57 1.24 0.04 -10.24 0.11 -0.22 -0.03 -0.04 -0.12 -0.94 > 1018.175 > 291.8 > 2 5 10 $$$$