73202223 -OEChem-09042105183D 58 61 0 1 0 0 0 0 0999 V2000 2.8167 1.9745 2.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -0.9076 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -0.4960 1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -2.4822 2.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 0.3432 -0.8894 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0255 -0.3742 0.3606 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2201 0.3816 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -0.4179 -1.3119 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0775 1.8197 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 1.8711 1.3039 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3005 -1.8690 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 2.5666 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 0.3391 -2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 -2.6077 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -1.8940 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -0.2872 2.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 0.3215 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -0.2781 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -2.5183 -2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -0.8184 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 0.3517 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -1.7369 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 0.4764 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 1.3501 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 -1.6235 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 1.5497 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 2.4325 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 2.5333 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 -0.3788 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.0118 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 2.3565 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 1.8813 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 2.4263 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -2.3781 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -1.9805 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 2.6906 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 3.5792 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.6542 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 1.0094 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 0.6882 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 -2.7041 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -3.6300 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 0.3256 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.2708 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.4182 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 0.7238 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 0.9124 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 -0.7051 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.7779 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.7255 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 2.9198 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -1.9932 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -3.5688 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 -2.6085 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 1.3041 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1148 1.6196 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 3.1976 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 3.3746 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 51 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 73202223 > 0.8 > 1 66 412 226 456 69 408 304 107 203 139 35 257 443 401 338 34 462 202 152 210 242 321 113 329 22 27 310 300 339 452 380 379 327 295 28 157 121 2 424 13 246 224 381 96 405 186 349 207 177 45 20 197 269 374 491 84 77 112 446 475 280 436 254 196 58 417 55 298 82 29 418 81 60 47 146 233 149 297 261 95 440 201 407 258 431 375 140 377 109 468 127 265 289 266 391 451 41 160 136 83 385 354 106 328 61 274 279 173 9 79 320 220 286 445 111 435 438 234 376 215 104 360 183 65 131 229 394 463 363 392 343 270 156 386 189 80 326 38 287 337 353 285 311 404 487 384 486 230 479 192 212 101 302 415 471 350 194 174 115 200 85 133 439 489 416 165 252 256 184 389 74 100 103 419 243 421 147 6 358 318 272 351 306 73 313 369 267 361 176 483 11 19 142 17 444 442 141 25 365 371 97 52 148 368 492 178 411 299 398 395 62 223 91 366 54 134 362 86 193 155 388 39 303 30 78 476 284 72 88 450 317 26 480 429 347 218 117 409 332 357 89 294 464 469 251 393 264 278 214 307 459 205 162 168 477 99 330 255 163 188 397 161 42 457 352 387 49 276 130 414 8 164 309 180 449 259 314 430 10 208 135 271 335 92 478 175 467 199 153 291 219 228 448 319 75 465 410 181 458 345 56 247 167 102 263 437 182 396 305 124 31 373 423 331 71 204 43 315 237 57 76 484 94 426 90 406 283 185 158 241 138 460 129 3 191 68 238 372 14 346 125 36 245 281 342 282 128 367 48 239 24 187 12 119 323 171 355 23 116 473 126 67 159 425 123 420 21 144 277 427 268 432 236 288 455 273 7 240 217 488 4 151 301 145 15 46 312 235 222 316 132 93 454 227 485 18 402 474 249 262 434 120 470 260 334 441 364 248 400 118 213 382 98 70 169 290 137 413 308 143 383 292 399 453 211 108 154 359 296 170 53 105 198 179 150 356 250 216 324 209 5 390 340 37 114 482 50 16 232 403 51 341 370 87 244 336 32 206 466 348 275 44 293 190 344 333 221 63 325 110 59 461 422 122 481 40 166 172 493 490 447 231 253 64 195 433 472 33 428 225 322 378 > 27 1 -0.68 10 0.28 14 0.14 15 -0.28 18 0.28 19 -0.3 2 -0.36 20 0.05 21 0.03 22 -0.14 23 0.08 24 -0.15 25 0.71 26 -0.15 27 -0.15 28 -0.15 3 -0.23 4 -0.57 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 8 0.14 > 4.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 3 7 16 17 hydrophobe 6 21 23 24 26 27 28 rings 6 3 20 21 22 23 25 rings 6 5 6 7 9 10 12 rings 6 5 6 8 11 14 15 rings > 28 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 045CFA2F00000001 > 108.6668 > 45.712 > 10319926 262 18187083931733093210 10928967 22 14056711331666996624 1100329 8 16100783377476202309 11405975 8 18040434378113647897 11456790 92 17612601016881857177 11595378 159 17240770609546124637 12342043 65 17908186206627308463 12363563 72 12396563165905114462 12422481 6 18337656539151695340 12596602 18 16660646309894494468 12633257 1 17894907421270962669 12788726 201 17243040070355287995 12892183 10 17968649561923160008 13103583 49 17385994057939811480 13224815 77 17703793625998509031 13402501 40 18339636733560162061 13544653 18 12973872715705605750 13583140 156 18412260649068832619 13726171 33 18117306772146302700 14178342 30 17821452365535232267 14950920 106 17677316329518842954 1601671 61 18411415095189984628 1813 80 14418133955091554166 19315092 285 15576666456455578569 20511986 3 15267055909387721257 20554085 129 17678725745303775821 21033648 29 18200578281286028608 21859007 373 16879897557727082901 22122407 14 17417263043896084297 23559900 14 18117010900475495871 2838139 119 14548164545935272994 3459 110 18338234972441119803 469060 322 18128248094606805615 474 4 17203609310986610446 49207404 50 18410296934086124503 495365 180 18060132102944493719 508706 21 18410009970384088623 5104073 3 18113900480801344833 5252454 2 17843973765006251044 6086070 43 17845920880050902870 633830 44 16343438274690883254 6823239 73 18190205436754544614 7808743 9 17908990151411054260 > 552.75 12.21 3.05 2.24 6.7 0.09 0.28 -4.87 4.78 0.73 -0.26 -0.69 0.79 3.16 > 1185.289 > 302.2 > 2 5 10 $$$$