54026807 -OEChem-04262402453D 43 46 0 1 0 0 0 0 0999 V2000 -3.6599 1.1156 -0.0961 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 2.3591 -1.6188 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -2.3282 0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.9023 0.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 -2.1077 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -0.5671 0.5333 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0754 -1.1130 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 -0.4376 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -1.4775 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -1.2444 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -1.9736 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.7972 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -1.7402 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -2.1051 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -1.4308 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 2.7926 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 2.4715 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 3.3749 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 2.7437 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.9146 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 3.6340 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 3.3233 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.6025 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -2.8103 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -0.1861 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -2.3939 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -1.0817 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 0.1985 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -0.0278 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -1.4208 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.3938 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -0.9786 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -1.8489 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -2.5101 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 3.6193 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 2.5035 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 4.0830 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 3.5306 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 0.1170 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -3.8336 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 0.8359 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -3.0912 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 -0.7572 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 4 17 1 0 0 0 0 5 15 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 54026807 > 1 > 1 482 716 271 164 27 64 283 140 337 330 35 357 551 221 686 158 449 21 334 486 96 174 423 670 185 270 181 558 309 101 305 421 675 250 168 53 347 24 258 152 136 12 601 118 275 402 339 32 443 385 467 80 678 82 182 293 45 636 75 422 9 414 239 354 90 515 674 8 206 431 3 67 690 314 725 156 370 518 457 57 429 389 546 510 591 10 223 494 144 66 504 125 634 92 30 344 440 289 592 91 103 435 205 300 560 199 322 321 569 165 238 434 406 614 369 567 79 179 324 604 576 632 94 47 430 120 60 340 654 288 58 682 25 68 608 114 301 533 642 508 236 658 86 377 459 49 460 395 451 13 308 307 6 436 701 245 235 287 439 2 320 441 295 196 571 520 427 36 688 350 698 383 85 470 157 539 645 615 194 426 646 553 593 151 352 198 213 7 484 14 171 594 407 331 143 325 127 396 214 77 183 146 242 433 298 276 166 626 110 240 26 299 366 672 129 413 485 89 356 603 61 31 462 20 475 177 99 511 83 481 134 477 379 54 63 579 37 132 22 5 543 55 172 519 409 641 208 225 74 16 234 202 495 11 100 38 180 33 42 232 116 561 178 468 56 478 44 95 17 149 102 135 50 41 173 19 52 34 39 18 > 39 1 -0.29 10 -0.15 11 0.08 12 0.43 13 -0.15 14 -0.15 15 0.36 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.08 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.17 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 6 0.57 7 -0.14 9 -0.15 > 5 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 hydrophobe 5 2 4 12 16 17 rings 6 16 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 7 9 10 11 13 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0338623700000001 > 79.1931 > 40.669 > 10032420 55 17749383716019103376 10190108 129 17112986717066427547 10670039 82 18191321390456451134 10675989 125 16327921164116324071 1100329 8 18339366254005508833 11578080 2 17749934662240578871 11963148 33 17546443844747826447 12156800 1 14144457629994671516 12422481 6 18053686692979127665 12592029 89 17976825612445192971 12788726 201 17755295665271124426 13140716 1 17978220892373832090 138480 1 18409449210821815992 14142880 1 17841715106282924809 14713325 29 17838619955455426742 14787075 74 18187370925785256427 14955137 171 18130238106956620999 15927050 60 17836089244248550471 17492 54 17904738021770595005 17980427 23 17988652857188298027 18336668 15 18259988167600603740 19930381 70 18047189932026157954 20715895 44 16746201165009623988 20771845 171 17606966380529561855 20775438 99 17476867723334827023 23419403 2 18187909695652472455 23559900 14 18041559252077629827 35225 105 17322106724169931351 469060 322 18187934919874192592 5265222 85 17688876762468083644 9925002 15 17486750133850142527 > 547.51 8.22 4.97 1.52 1.5 4.06 -0.19 -6.73 1.1 2.79 -0.19 -0.72 0.21 0.01 > 1180.429 > 300.9 > 2 5 10 $$$$