20055539 -OEChem-12171809313D 42 43 0 1 0 0 0 0 0999 V2000 3.2929 0.9872 1.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -0.3776 -0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9817 0.8458 -0.4764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5043 0.1844 -1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 0.5265 0.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9237 -1.4689 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -0.2426 0.0396 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3897 -1.0148 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 1.1811 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.5461 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 0.1014 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 -1.5342 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 -0.4229 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 0.5305 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 0.6822 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 1.5682 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 1.8190 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 0.7034 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -0.3559 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -1.5934 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -2.4333 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 0.5847 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 -1.3814 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -1.4172 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 2.2728 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.9410 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 0.8625 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -2.3926 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 -1.7644 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -0.7476 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 0.9241 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 0.4236 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 1.9577 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 -1.5126 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -2.4849 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -0.4200 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 1.6382 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 0.6677 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 -0.1064 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 1.5153 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 2.5709 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 1.4363 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 20055539 > 0.8 > 2 259 350 185 438 189 472 264 493 58 721 609 413 11 754 66 425 204 208 540 55 262 133 140 1 744 452 194 317 555 667 294 360 283 384 63 720 764 192 735 665 483 638 361 323 740 121 68 649 427 727 521 310 582 17 6 74 577 463 705 461 679 762 7 596 774 416 244 96 505 162 623 49 719 674 639 307 767 637 50 40 694 319 381 274 44 169 775 76 348 592 282 442 272 4 46 340 53 387 73 710 701 257 214 750 546 112 34 9 689 218 171 683 45 780 541 615 722 650 643 342 193 556 687 5 662 308 655 436 31 561 453 289 212 594 648 191 766 641 188 325 227 768 785 93 678 626 731 443 52 71 65 433 10 543 525 437 741 356 747 187 314 410 145 585 445 32 305 219 118 25 412 535 675 462 709 90 333 685 656 35 276 422 544 42 222 183 612 429 147 746 712 139 631 64 198 168 311 402 8 404 135 370 414 47 399 85 477 232 120 213 174 672 14 449 67 107 12 101 106 125 553 249 757 366 119 579 18 98 258 365 551 729 111 105 28 84 216 3 186 458 229 221 755 484 601 459 48 201 763 80 235 480 15 130 250 386 407 537 16 252 23 13 144 26 134 515 457 136 575 203 512 69 21 486 19 161 514 > 17 1 -0.68 12 0.14 13 -0.29 14 -0.28 15 0.14 16 0.14 17 0.1 18 0.1 19 0.1 2 -0.19 3 -0.19 33 0.4 36 0.15 4 -0.2 5 0.38 6 0.09 7 0.09 > 4.8 > 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 3 14 15 16 hydrophobe 4 7 10 12 13 hydrophobe 6 2 3 4 5 6 8 rings > 16 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 013205F300000002 > 35.4191 > 30.47 > 10014705 185 18408598167758206437 10646746 165 18272653475677695052 11046707 91 8502657000218562231 11089746 13 17846488245283438792 11543360 7 15267335245549605265 12032990 46 10881671395426538258 12500047 106 18341046419104263950 12596602 18 16732706068733317233 13675066 3 17749393650373157327 14004511 7 18335421257655610503 14123255 352 18335419071549035541 14252887 29 16226042293407420434 14576447 43 11672065242017267892 14993402 34 15051732023000981071 15239154 128 18411136939706009229 15239191 94 11602819107864638673 15375358 24 17203610393328847143 17041 49 17095519625505076165 18186145 218 18271815600920881735 18785283 64 13841128004319452190 18915474 69 8790592702700599945 200 152 15051739680890746483 20645477 56 18342744044062534127 20645477 70 17489036976080482398 20671657 53 11815892371063533939 20871999 31 15626218031605543597 212847 35 18412261714088749312 21503847 285 17240769453772654309 21713013 43 13038892323382976509 221490 88 11095586931697491375 22646028 1 10809343360425398249 22646028 28 8718825388549108205 22892500 29 18130779075451862248 22926399 65 18343300366717679529 231179 274 18060136570000501584 23402539 116 18131343103215234813 23402655 69 18060702788186768868 23557571 272 18129953402407019159 23559900 14 17989491810156151462 2838139 119 16700884081091943560 2871803 45 11887669559655724685 296302 2 18410013264486536070 3286 77 14418140651224727717 4028521 119 18273209769123137909 4047638 21 18413672400355060523 42 15 13840261494139845441 4990 188 10303821994465679640 5104073 3 18408039636730352706 633830 44 17240482494281059279 > 323.4 9.49 1.55 1.31 5.43 0.19 0.26 -4.17 0.46 0.26 -0.2 0.15 -0.28 0.03 > 651.784 > 194.2 > 2 5 10 $$$$