480786 -OEChem-09042102413D 59 61 0 1 0 0 0 0 0999 V2000 1.2468 3.0082 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.9440 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 1.3760 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -1.5221 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 2.1154 0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 -0.6695 -2.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 1.3232 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1161 2.4472 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 0.7959 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 0.2409 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 0.7106 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 2.0708 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 0.8467 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -0.1876 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 0.2822 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 0.3560 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.2548 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 2.5376 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 1.6422 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 -0.6695 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -0.1852 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4636 0.4093 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -0.2359 -2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -1.2299 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 -0.8255 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 -2.5166 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9092 -1.3959 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7695 -3.0076 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -3.6030 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0971 -2.6323 2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1900 -0.7923 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 1.7137 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 2.1234 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 3.2604 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 0.1975 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 3.5965 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -0.1809 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -1.4354 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 1.2861 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 0.6039 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -0.6581 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -0.4910 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -1.2986 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 0.9762 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -1.7457 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 1.4233 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 -0.9214 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 -3.5092 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5682 -3.7140 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 -2.1840 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -4.2302 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -4.2414 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 -3.2724 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 -3.0426 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6930 -2.4080 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6090 -3.4074 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0938 0.2413 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -1.3935 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9417 -0.7782 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 44 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 19 1 0 0 0 0 5 46 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 480786 > 0.8 > 1 400 257 432 445 462 243 401 387 134 442 255 67 379 262 170 211 291 240 441 396 241 298 417 295 293 282 162 236 300 435 322 403 362 415 62 232 224 317 437 461 392 304 466 249 238 335 37 196 132 450 324 77 53 411 323 345 289 397 270 360 465 129 199 80 409 131 8 421 280 219 221 113 278 313 416 418 254 233 372 330 315 119 439 242 367 374 429 339 414 273 422 169 464 389 102 70 348 328 42 239 359 133 186 355 460 275 290 215 111 59 350 448 354 427 184 225 205 453 314 398 447 306 200 331 40 284 369 271 468 391 189 146 171 471 388 178 303 202 61 122 294 212 223 285 287 263 279 412 281 183 190 451 164 226 245 385 181 426 123 248 332 469 149 65 217 423 39 309 444 222 454 467 90 138 86 237 325 250 227 83 137 459 256 140 361 470 384 457 430 214 370 147 75 48 463 431 176 145 195 434 107 266 216 402 153 334 228 246 154 188 234 101 351 336 358 108 321 301 268 452 368 64 352 326 179 312 365 344 395 458 302 419 125 112 98 63 329 117 114 363 383 380 28 88 84 343 110 204 274 310 364 142 174 27 173 12 349 156 93 165 151 34 337 218 57 6 251 120 136 299 405 366 192 394 56 316 203 220 161 338 378 105 297 198 182 258 408 410 124 407 55 231 381 456 264 185 455 259 346 209 26 163 420 92 155 91 141 180 139 43 341 87 438 16 51 33 311 229 118 11 406 191 353 318 46 175 54 106 85 25 375 357 143 327 135 272 116 373 340 269 159 382 96 187 89 443 308 32 390 267 73 305 292 446 393 94 449 126 193 207 277 97 158 58 424 23 342 160 100 95 71 261 60 10 276 288 52 104 399 201 433 247 286 252 260 109 41 50 157 49 377 386 148 31 296 230 13 30 130 121 79 68 128 210 29 320 244 17 36 333 81 206 376 3 14 74 72 47 307 24 235 168 82 440 167 177 319 283 69 265 166 38 76 35 66 5 99 21 197 78 404 44 194 356 371 103 413 45 213 2 436 172 115 347 7 150 4 22 19 428 127 253 144 152 15 9 425 208 20 18 > 40 1 -0.36 10 0.42 11 0.09 12 0.08 13 0.08 14 0.08 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.28 21 0.08 22 0.28 23 -0.15 24 -0.29 25 -0.29 26 -0.28 27 -0.28 28 0.14 29 0.14 3 -0.53 30 0.14 31 0.14 35 0.15 36 0.15 4 -0.53 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 46 0.45 47 0.45 5 -0.53 6 -0.53 7 0.2 8 0.28 9 -0.14 > 5.6 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 3 26 28 29 hydrophobe 3 27 30 31 hydrophobe 6 1 7 8 10 11 12 rings 6 11 12 14 15 18 19 rings 6 9 13 16 17 21 23 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 249 > 0007561200000001 > 88.4063 > 55.851 > 10319926 262 14836117784219997549 10622 236 17486175041865972654 117089 54 17980765935544586686 11991303 11 17539683604488076604 12107183 9 17773038544881615752 12236239 1 18060128864803305613 12422481 6 17274251748097868108 12616971 3 18131063866085433237 13533116 47 18131626790828083776 13673619 4 17821450162374998813 13782708 43 17676200273529498947 14251764 30 18334017163768459751 14341114 176 18411701010677582441 14347332 77 18198332967289600516 14955137 171 18413392029296072097 15064986 96 17845941702374205087 15352257 5 18187087256322922371 1577012 14 17561077042383060213 16993089 31 18333452036926502847 19301679 30 18201164256147790201 20554085 129 14476964463344862119 21267235 1 18410857642493937152 21424621 283 14045482050410752779 21623969 137 18261108608234384025 21792965 106 11600007661012857914 2303208 19 18040148513548537263 23522609 53 17274270589824600585 23559900 14 15286461142977874024 23569914 152 17113497482717576454 23569943 247 18058443201688099454 24771750 20 17462859997190450148 312425 54 16844996988001925182 34797466 226 16950569904347075228 46194498 28 17603578664734751604 465052 167 18412827967394039870 5104073 3 16558176241744201459 54076057 127 18342461486986069864 563151 248 17346600772689170607 6058803 2 16770963696455394581 6700243 42 16950841380297322046 70634741 139 10737584834115260889 86090 222 18040433300303873122 9831232 110 17967813825348124294 9896288 288 17843412778322565049 9980921 177 14332864637834709542 999808 66 18410577266966057399 > 602.75 20.72 3.25 1.81 13.19 1.09 -1.04 17.93 4.67 -5.71 0.33 2.49 0.8 3.51 > 1295.545 > 331.5 > 2 5 10 $$$$