2443840 -OEChem-05251304403D 49 51 0 0 0 0 0 0 0999 V2000 -9.4487 1.2160 1.6871 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -2.0149 0.4232 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -3.3316 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 -1.6950 1.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 0.3342 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 -0.8283 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -1.2566 -0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 1.1563 0.6444 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 3.0969 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -1.7914 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -2.5058 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.8986 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -1.4372 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 0.5284 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -2.3272 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -0.7201 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 1.0948 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 2.3992 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 2.4244 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -0.4144 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 3.1071 -2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 3.1626 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -0.5121 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 0.1910 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 0.2167 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7684 0.6359 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 -0.2789 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1080 0.6111 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 -0.3038 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4588 0.1413 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 -1.1362 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -3.2006 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -0.3315 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.8871 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -0.0119 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 0.5572 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -1.8186 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 4.1298 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 3.1615 -3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 2.5821 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 3.3153 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 4.1410 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 2.5903 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 -1.2043 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 0.8775 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4973 1.0018 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 -0.6157 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7434 -0.6649 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4978 0.1167 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 5 20 2 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 37 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 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 26 2 0 0 0 0 24 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 2443840 > 0.8 > 1 205 28 173 6 285 426 361 267 430 178 287 190 306 234 299 352 9 177 191 142 321 341 289 345 424 376 215 284 311 2 250 294 296 117 315 290 222 325 155 101 198 380 147 418 212 362 95 203 269 253 249 130 270 152 247 403 316 221 231 233 171 163 246 359 282 144 17 301 358 113 281 312 384 240 422 194 428 429 396 220 183 175 235 207 24 255 334 124 343 260 276 357 347 225 229 412 292 242 188 176 350 98 390 131 265 14 211 115 367 355 210 248 375 23 129 388 158 127 47 161 309 259 392 79 216 389 351 338 262 232 405 111 328 409 74 8 340 10 195 154 434 243 110 391 206 150 273 77 393 201 378 226 27 305 239 197 320 432 52 400 327 416 406 16 386 87 223 73 286 401 153 218 169 337 291 189 180 332 295 385 335 44 322 181 219 103 381 336 102 42 238 423 43 199 277 196 318 268 75 168 100 274 159 167 193 319 370 300 417 230 326 264 280 76 26 35 84 81 146 354 297 360 22 69 227 271 433 172 59 308 331 348 49 92 275 179 256 224 427 310 137 304 120 64 46 333 302 339 266 186 208 373 45 143 314 94 353 394 323 61 293 258 156 68 121 114 324 288 182 404 372 126 185 192 15 214 91 36 104 160 96 97 431 317 413 425 377 151 254 83 41 272 344 399 48 138 241 408 60 30 187 245 133 252 283 263 356 346 279 31 51 411 21 72 236 93 379 58 303 217 32 136 70 57 50 170 307 118 395 107 135 139 67 329 134 209 363 228 106 80 63 397 369 257 414 165 108 364 89 237 116 5 213 313 86 407 29 244 204 200 99 20 251 65 105 278 415 122 261 62 56 148 162 421 71 39 298 184 410 125 398 37 382 141 53 78 119 202 349 132 11 166 3 109 374 145 149 402 123 82 157 12 54 33 365 140 128 7 38 112 174 18 34 90 419 13 66 4 40 387 383 25 164 19 420 368 88 366 85 371 342 330 55 > 43 1 -0.11 10 -0.01 11 -0.15 12 -0.15 13 0.12 14 0.51 15 -0.15 16 -0.15 17 -0.15 18 0.17 19 0.48 2 1.45 20 0.62 21 0.14 22 0.14 23 -0.14 24 0.03 25 -0.18 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.65 30 -0.15 31 0.42 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.76 7 -0.55 8 -0.62 9 -0.62 > 7 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 8 9 19 cation 6 10 11 12 13 15 16 rings 6 24 26 27 28 29 30 rings 6 8 9 14 17 18 19 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 00254A4000000001 > 76.4738 > 55.84 > 10162869 55 18339067255335552687 10299344 5 17917709077225047839 10638233 991 18272371967011386657 10673678 19 18272936063045868506 10675989 125 18267305516010049864 11505856 67 17105680423496645782 12166972 35 18200312105077875634 13617811 41 15410899556888601361 13878862 14 18260535736769463262 14429380 56 18409156719580721015 15119646 104 18343303648225875841 15183329 4 17346605188057611761 15419008 47 17022900121201729573 1577012 14 18202563986965034869 15840311 113 18060410314859415626 18335252 114 18412547604956381510 20157964 124 18408323280702463758 20715895 44 18341612680946696048 21049683 118 18115572872716475626 21344244 78 18192413192501867066 23081809 10 18131630076573036419 23522609 53 17560540447039940985 249057 25 17917717851162648451 249057 3 18408324367867779614 255183 451 17771073696365736526 3044373 193 17749398078505603581 335507 130 18202003184310632247 3711267 37 17632306632179659753 397830 11 17604445105988638723 4073 2 18341893009616233259 44317340 157 18335143111252329835 4760202 170 18260816091736455149 513532 50 18202292416045967396 57359948 33 15482675658622438392 5951187 136 17774446109171036476 59521099 67 17917992746829976696 60111433 81 17843957281234195168 68570916 9 18411418445375686815 > 589.65 25.49 3.37 1.72 63.4 1.16 0.19 9.41 -3.36 -9.35 0.24 -0.25 1.09 -1.71 > 1236.863 > 338.5 > 2 5 10 $$$$