3001662 -OEChem-03282413583D 58 61 0 1 0 0 0 0 0999 V2000 0.0417 -4.2998 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0497 0.5372 0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 2.2849 -0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 2.3095 -1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 2.2774 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4213 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 2.3957 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -3.2303 -0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8828 -3.1730 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4963 -1.9571 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 -1.9673 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -0.7760 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -0.7715 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -3.6300 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -4.4677 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 0.2500 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 0.2424 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -0.7233 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 1.3169 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.6804 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 1.3007 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 0.3384 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 1.3322 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 0.3757 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 1.3658 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 1.7747 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 2.1085 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 2.0495 2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -0.2236 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 3.2188 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.1371 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -1.6523 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -2.2318 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 -1.6974 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -2.2292 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 -2.9292 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -4.6313 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -3.6858 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -5.3595 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -4.5796 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9779 -4.4520 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -5.1519 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 -1.5045 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -1.4486 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 1.6100 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 2.5247 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 2.0805 -3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 1.1845 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 2.9496 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 2.8674 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 2.0406 3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 1.1079 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -1.2955 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 0.2233 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 -0.0892 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 4.2416 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 3.2286 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 2.8912 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 3001662 > 0.8 > 3 2 5 4 6 1 > 28 1 -0.68 10 0.14 11 0.14 12 -0.14 13 -0.14 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.08 25 0.08 26 0.56 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 42 0.4 43 0.15 44 0.15 5 -0.36 6 -0.36 7 -0.36 8 0.28 > 5.4 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 3 22 23 26 rings 6 12 16 18 19 22 23 rings 6 13 17 20 21 24 25 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 002DCD3E00000003 > 147.5063 > 55.992 > 10165383 225 18409174285459378245 10675989 125 18269839705375058009 107951 10 17821453468956615330 1100329 8 18342453755923799410 11370993 70 18410576188591292121 11421498 54 16415203313179582019 11578080 2 17842834705721041120 12035758 1 18412268367024662016 12156800 1 17555692755327526571 12236239 1 15719398330049333149 12730499 353 18411427176917040425 12788726 201 17834657667203250147 13004483 165 17693647525992883398 13140716 1 18200028590360529194 13402501 40 18336270037561079558 14787075 74 18202282554347406965 15230672 131 18336550512960527236 15324884 4 18190485885160159107 15664445 248 17479744819110750591 16728300 4 17462822317325687522 17980427 26 17843936257310601937 19591789 44 18340486759016514190 21033648 29 18341889748659818256 21421861 104 17837222480122759929 23419403 2 17613200340649330547 23559900 14 18336831871033948446 238 59 18048566293203808701 3298306 158 18338237068285037470 3383291 50 18128816336176895150 3524813 1 18410860966297438249 4058900 60 18339094704345025096 495365 180 18272358755222563745 5265222 85 18189633786152130830 57527295 17 17770475579351827397 57527585 103 16022032064034087627 5845 1 16756033573626098485 70251023 43 17199404589469854495 81228 2 17832119990092104319 > 576.3 7.79 4.95 1.62 0.76 5.5 0 -6.27 -0.27 0.23 0.02 -0.12 -0.46 1.51 > 1254.953 > 314.8 > 2 5 10 $$$$