131751292 -OEChem-09042104523D 51 52 0 1 0 0 0 0 0999 V2000 -0.0194 -2.5578 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 0.0768 -0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 3.7232 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -3.8875 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 1.1292 -1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 -0.9040 -1.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 1.5968 0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -0.6486 0.8709 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6236 0.5428 0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7775 -1.3545 -0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0128 1.7371 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 2.6869 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3377 -1.7732 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -1.7423 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -2.8785 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 3.3844 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 2.1417 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -0.9002 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -1.8511 2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 1.2444 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 0.5579 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 0.6976 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -1.3308 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 0.1037 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 -1.3244 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 0.9299 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 0.6005 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -0.3143 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 0.8811 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -0.7730 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 1.3974 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 2.3625 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -2.8078 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 3.8239 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 4.2185 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 2.6975 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 2.5467 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -1.0283 3.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 -2.7273 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 4.1780 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.9585 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -2.4204 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 -0.8976 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 -1.4100 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -1.9477 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 -1.7564 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1882 -1.1943 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9807 1.9570 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0881 0.6667 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1395 -0.3923 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2598 1.3268 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 15 2 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 47 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 131751292 > 1 > 1 35 95 591 790 599 140 332 631 72 37 756 477 761 783 668 132 439 592 168 296 353 65 237 556 731 543 24 566 749 501 792 711 545 42 17 685 399 710 339 793 534 667 526 67 739 535 8 347 178 389 674 634 659 97 506 180 727 39 176 548 231 639 52 270 755 92 299 704 235 85 326 15 264 594 701 331 9 188 162 715 618 622 298 398 79 768 653 525 376 102 516 114 708 359 58 255 103 315 794 691 155 300 139 447 348 365 573 621 291 357 418 279 220 75 434 625 495 352 455 433 144 370 30 454 319 276 268 665 53 56 450 576 89 81 660 175 282 416 232 82 330 470 386 512 414 524 343 146 100 101 325 292 177 7 128 33 350 214 346 504 757 266 229 799 258 313 98 206 133 751 94 248 34 626 436 384 613 666 457 25 104 51 191 44 105 156 696 489 774 569 278 320 679 87 688 137 23 27 68 40 780 11 2 687 197 36 32 581 392 57 402 262 388 80 427 479 59 66 511 532 335 151 463 5 488 118 22 171 63 725 157 47 164 406 21 202 459 304 480 277 6 115 173 393 122 265 507 3 4 10 29 > 33 1 -0.43 10 0.42 12 0.42 13 -0.12 14 -0.29 15 0.71 17 -0.29 18 -0.12 19 -0.3 2 -0.43 20 -0.14 21 0.54 22 0.71 23 0.42 24 -0.12 25 0.14 26 -0.29 27 0.14 3 -0.68 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 47 0.4 48 0.15 5 -0.57 6 -0.68 7 -0.57 8 0.14 9 0.28 > 4.8 > 10 1 25 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 1 8 10 13 15 rings > 27 > 0 > 4 > 3 > 0 > 0 > 1 > 1 > 07DA5D7C00000001 > 79.7416 > 50.748 > 10693767 8 18129929088576421847 10906281 52 18270141032185767884 10930396 42 18192681559438304864 11244481 83 14187854593580791511 11578080 2 17971767811328031948 11680986 33 18270405030718777880 11961588 58 17895480327364589148 12035758 1 18338529611297297786 12788726 201 18268718199614553202 13149001 5 18336551619711525326 14251757 17 18268143352338120955 15420108 30 16981268028445316713 15439362 3 18336264660220983573 16945 1 18267311013108051026 17492 54 18335424530130533358 20465049 17 18410569587891151215 20691752 17 18336549313525610656 20775438 99 17914026923482560063 20832881 197 18341894056643507537 22182313 1 18124039193616857930 22393880 68 18336809949890167783 22907989 373 17756726482503059893 23402539 116 18271249296703549358 23419403 2 18046090369122356611 23558518 356 17610889467660257033 23559900 14 18272363217498268752 238 59 17771066282697606220 2748010 2 17762906862768751344 283562 15 18124317108366451448 3060560 45 18337372903685128445 3323516 105 18340764931447996607 3380486 77 18187922816693087514 484989 97 18263374727459179539 70251023 43 17835238948683777963 81228 2 17321266044878420025 9709674 26 18197213869777478847 9981440 41 17193169649908028489 > 514.56 8.74 3.93 1.89 7.48 0.56 -0.63 0.42 7.57 -1.05 -1.72 0.15 -0.44 1.14 > 1072.155 > 290.4 > 2 5 10 $$$$