56832448 -OEChem-04162414473D 58 60 0 1 0 0 0 0 0999 V2000 -3.7055 -0.0033 -0.6890 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 -3.9623 -2.5950 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 0.7906 1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 0.6345 1.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 1.0894 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -0.5806 0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 1.3980 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 0.4734 -0.3130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9376 0.8104 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 1.6874 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 0.2134 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 1.6535 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 2.6486 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 1.7908 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -1.9572 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -0.3371 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 2.7137 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 -1.3744 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 2.9205 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 0.7049 -2.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 3.8437 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -2.3099 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 -2.9174 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 3.9470 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -0.7972 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -3.6227 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -4.2301 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -4.5828 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 -0.8101 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 -0.1599 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 0.3254 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 0.1555 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 1.0941 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 0.3781 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -0.7148 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 0.0430 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 1.8908 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 2.4907 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 0.7754 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 2.9687 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 3.4836 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 2.4935 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 2.6853 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -1.8239 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 -2.1813 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 3.0174 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 0.6492 -3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -0.2644 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 0.8882 -3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 4.6429 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 -1.6245 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -2.6691 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 4.8265 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -4.9751 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -5.6041 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 -1.2629 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 -0.0532 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 0.8576 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 26 1 0 0 0 0 3 9 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 56832448 > 1 > 6 410 288 422 272 225 248 277 117 285 66 313 74 425 110 416 133 369 214 364 142 102 217 120 199 353 295 11 283 389 367 221 163 398 245 370 147 61 321 253 417 340 249 323 183 227 286 284 360 292 82 371 421 164 139 304 32 144 408 160 63 303 327 148 355 395 20 71 343 19 418 242 185 282 123 141 377 172 128 264 113 412 210 119 257 339 170 262 265 368 239 419 426 166 409 336 346 173 43 335 240 191 37 400 47 414 259 324 252 162 137 10 44 357 243 391 226 334 100 189 386 301 55 49 62 235 415 230 231 315 1 380 382 413 118 385 296 150 50 278 290 237 378 232 154 86 302 310 179 423 70 269 255 136 4 51 305 309 258 329 351 224 365 396 390 383 7 200 59 195 115 325 187 80 72 153 279 30 228 60 201 251 155 375 178 427 53 268 64 332 238 356 222 401 387 260 379 297 81 350 345 330 271 130 157 190 254 169 116 341 358 219 52 287 180 317 177 318 392 338 307 158 326 388 299 204 192 280 165 194 372 107 208 35 174 344 291 363 92 218 308 48 405 337 349 276 83 331 289 79 215 216 275 420 294 373 89 143 394 293 58 376 125 45 256 99 182 404 205 138 270 129 105 320 316 212 145 403 424 24 263 29 241 85 31 193 196 135 134 300 328 175 362 112 38 347 171 234 39 397 342 97 149 16 311 46 322 399 40 261 36 42 140 87 361 76 244 106 2 57 428 402 68 197 152 246 54 67 25 236 159 354 407 247 91 209 312 96 211 374 108 314 111 122 281 306 202 18 8 127 381 348 132 101 26 9 176 73 27 121 109 223 406 198 186 319 151 352 69 393 23 250 103 298 124 41 75 93 167 14 206 267 233 90 65 266 207 104 333 77 359 15 95 188 184 5 181 28 161 146 168 156 88 126 213 274 98 220 21 131 34 229 384 411 84 17 366 56 33 273 78 13 22 3 203 114 12 429 94 > 40 1 -0.08 10 -0.14 14 -0.14 15 0.12 16 0.57 17 -0.15 18 0.24 19 -0.15 2 -0.19 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 33 0.37 4 -0.57 43 0.15 46 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.48 7 0.3 8 0.5 9 0.57 > 9 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 4 7 11 12 13 hydrophobe 5 1 25 29 30 31 rings 6 10 14 17 19 21 24 rings 6 15 22 23 26 27 28 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 036331C000000006 > 107.2538 > 35.522 > 10032420 55 18050316702973342190 10906281 52 18114479910913669137 11115154 58 16474280420569510407 11488393 25 18268425733500436610 11513181 2 18269828728060134951 11578080 2 18050301274996964641 11763715 3 15575559012302528196 12156800 1 15937528143965762343 12422481 6 18187075152782678881 12788726 201 17821720659131055848 13757389 114 18122356932341901844 14863182 85 18264226823279510351 14955137 171 18117009973015332129 15420108 30 18343577473655329427 15775530 1 18047474417737863793 15815584 197 18187098264318970579 1601671 61 18260830457457216321 16728300 4 17606930972745379586 17980427 26 17059756905999779424 18365409 1 17770496744976906399 18603816 31 17131558327910855708 20028762 73 18126284379650763199 20600515 1 17095531733313308303 20775438 99 17831269750446108965 21033648 29 17985262121603763297 21330990 113 18408886239230177393 229495 10 17987507122594935829 23419403 2 18124604084742471054 238918 7 18410570695407248370 255183 313 18196633297916068712 350125 39 18334572400667311000 5080951 261 17838586171727317312 5171179 24 18124600773338879906 57527358 35 15984006759629503400 59755656 215 18336829697685810874 9981440 41 17836319901578533424 > 612.84 8.57 5.67 2.09 1.47 3.88 -0.96 -3.32 3.49 -2.51 -2.23 0.03 0.21 2.36 > 1296.903 > 347 > 2 5 10 $$$$