62321 -OEChem-09042102523D 40 39 0 1 0 0 0 0 0999 V2000 1.0471 0.2559 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -1.1999 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -0.8613 0.5275 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2524 -0.2783 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 0.7588 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -1.6423 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -1.6240 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.3147 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -0.0691 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 1.2068 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 0.8503 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 0.9305 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -2.9451 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 -0.3704 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 1.4529 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 2.2204 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -1.0984 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 0.2104 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 0.3430 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 1.5983 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -2.2842 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -2.3094 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.9660 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -1.0231 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 2.1886 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 1.7983 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 1.7670 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 0.3330 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 0.3371 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -3.3687 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -3.6236 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 -1.0857 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -0.9103 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -0.0897 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 2.3398 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1891 1.7545 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1840 0.7301 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 1.9990 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 2.8176 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3541 2.8254 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > 62321 > 0.8 > 5 322 169 405 222 264 70 181 97 211 265 412 286 268 329 175 381 384 267 59 467 385 185 247 460 321 17 51 161 303 358 126 23 184 199 476 134 331 283 425 109 40 157 256 291 320 102 196 89 165 478 272 71 404 483 418 65 362 130 1 128 193 116 328 348 93 396 354 142 445 365 140 284 450 456 246 18 449 104 167 371 110 180 461 15 363 240 62 57 81 304 228 95 172 219 273 88 315 139 45 72 60 213 227 290 8 127 138 438 428 212 429 338 221 100 203 11 192 253 10 48 174 234 360 53 416 334 162 16 191 340 229 433 361 58 241 319 345 347 69 479 466 135 392 67 317 401 296 94 34 364 168 46 455 55 349 314 326 120 206 300 78 423 387 400 420 457 103 108 91 75 82 463 43 178 430 61 87 324 173 443 118 375 436 77 356 123 49 332 274 129 183 280 197 182 28 186 202 30 339 210 473 346 238 164 472 426 370 111 277 27 84 394 187 305 47 312 243 297 133 307 325 244 378 112 424 366 259 225 147 245 73 29 148 301 421 145 131 235 36 143 99 52 475 427 119 459 468 353 337 217 83 302 422 411 395 270 368 86 171 144 350 114 249 388 285 233 316 448 37 158 465 98 31 44 230 379 12 189 294 3 409 407 279 2 13 464 357 282 393 335 344 231 216 24 480 408 136 76 209 481 146 477 333 101 471 66 254 432 336 198 447 269 251 306 137 74 151 299 437 21 341 292 462 257 330 417 383 390 177 250 309 369 261 215 223 64 204 155 163 442 252 19 226 232 308 258 170 125 271 132 41 179 373 207 141 42 298 115 260 122 377 7 26 444 359 68 434 35 218 85 458 149 236 190 452 160 413 113 419 275 327 200 474 318 79 107 80 402 39 397 117 288 262 431 435 389 106 469 156 150 96 451 9 224 176 214 263 90 6 446 220 166 376 398 310 153 414 22 355 323 410 278 32 188 121 152 440 386 4 208 403 237 441 239 391 154 453 50 470 295 201 38 124 380 20 415 382 105 195 266 374 205 289 14 25 293 367 372 255 343 276 194 56 406 482 242 351 311 159 33 92 281 287 454 63 313 399 342 248 439 54 352 > 16 1 -0.43 10 0.06 11 -0.28 13 -0.3 14 0.14 15 0.14 2 -0.57 24 0.15 25 0.15 3 0.42 30 0.15 31 0.15 5 0.14 7 -0.29 8 -0.29 9 0.66 > 8 > 4 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 3 11 14 15 hydrophobe > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000F37100000005 > 25.7096 > 20.298 > 10014705 185 18267870673887163352 122479 349 18188495795363697352 12616999 72 17987793013077575483 12824470 246 10807396074046311364 12892183 10 14923930233112265516 14251764 30 13470406716617263445 14415576 193 18340487747043498173 15061688 2 18334298681942457866 15885798 251 8574716809969088974 167882 2 18342466894250130094 17539 30 17769647934357520846 17834072 32 18190184666762621116 18006028 8 8286204928886762696 187816 3 17203333325073004376 193927 3 10519711128349684356 19784866 135 8285935544321956180 19784866 140 14764355911517919077 20374829 77 11527955529808611596 20602899 9 17131844200116782678 20645477 56 18341333409261964360 20871999 31 17988357199369629191 21250096 35 9007056863727501925 21499 59 18412544301588473303 21524375 3 18335138704536509576 21637258 2 11455894624530227172 22218785 32 18272657844102521046 22620623 9 17344904346094854286 23402539 116 18130784581457654100 23402655 69 18272931600859710549 23558518 356 17831010596050665328 2838139 119 18335415785878214868 298252 57 18341612637670112162 3060560 45 18272367525403117111 328317 168 18260828215347085489 366044 4 18412545426875108014 4325135 7 18187367671043454031 449060 62 18335137562022578321 474 4 18186806885105158237 5207 217 18336823212437941111 58051976 378 18129373809602940895 59755656 520 17676483986606306754 633830 44 18334574599189542759 77188 2 17249757759735916002 81539 233 18335419024045860743 9999458 23 17968941881755960474 > 317.53 10.73 2.45 1.07 1.69 1.16 0.22 -10.06 -2 -1.19 -0.46 0.14 0.56 -0.77 > 605.276 > 195 > 2 5 10 $$$$