60157290 -OEChem-04182403173D 72 76 0 1 0 0 0 0 0999 V2000 2.4169 2.2327 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 2.1499 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -2.8527 -2.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 0.2731 1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -3.1542 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.9169 -1.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 -0.0591 2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -1.5722 -1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5888 0.3600 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 0.9141 -1.1326 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3236 1.1086 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.1568 -1.0359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2248 2.1742 -1.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8504 0.7811 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.3263 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 -0.5329 -1.7735 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6883 0.8207 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 2.4439 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -0.1714 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 1.2551 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 2.3087 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -1.7501 -1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.0487 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 3.5058 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -0.5680 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -2.7817 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 0.3057 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -3.0061 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -0.2498 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 1.1799 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 2.3983 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0991 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 -0.9574 2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 0.4095 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -3.3187 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -3.3439 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 0.3419 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 1.3947 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 2.1007 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.8260 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 1.6264 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.6716 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -0.2289 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 1.4272 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 3.2871 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 2.6468 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -0.9863 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 0.4020 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 1.6471 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 3.2668 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 1.9739 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 3.8757 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 3.5125 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 4.2710 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -1.5909 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 -0.2854 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -2.7034 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -3.6735 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -0.9503 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 0.5727 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 2.0669 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9551 1.5124 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 3.2570 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 2.6377 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 1.5334 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -3.0235 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 -1.8285 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5546 -1.3086 3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8859 1.0616 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 -0.4440 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -3.4427 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -3.4786 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 36 1 0 0 0 0 6 27 2 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 13 24 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 60157290 > 1.2 > 4 27 94 88 58 72 3 31 57 78 103 97 19 39 59 101 11 40 26 70 33 84 60 73 6 14 34 36 79 32 96 83 44 74 95 30 53 71 102 65 46 89 77 17 104 63 12 38 2 80 49 87 76 29 43 16 48 55 91 18 99 41 51 45 93 68 69 50 85 1 100 7 56 35 37 81 20 67 28 86 15 54 22 66 10 23 47 75 62 42 9 90 5 92 98 82 8 64 24 21 61 13 52 25 > 33 1 -0.56 10 0.2 12 0.42 13 0.28 15 -0.03 16 0.06 19 -0.29 2 -0.43 22 0.57 23 0.66 25 0.06 26 0.48 27 0.57 28 -0.04 29 0.3 3 -0.57 30 0.3 31 0.28 32 -0.15 33 0.28 34 0.28 35 -0.15 36 -0.01 4 -0.57 47 0.15 5 -0.28 6 -0.57 66 0.15 7 -0.56 71 0.15 72 0.15 8 -0.47 9 -0.66 > 11.4 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 11 17 18 20 21 rings 5 5 28 32 35 36 rings 6 1 10 12 13 15 19 rings 6 7 9 29 30 33 34 rings 6 8 10 14 15 16 22 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0395ED6A00000004 > 90.6344 > 55.849 > 10006869 2 17846215501690891577 10305334 12 16835662237772253914 12047536 79 18263355894354523945 12373685 5 18335413604947386371 12422481 6 18263341660663632194 12633257 1 17968945322013695267 12717326 69 17604438521287180019 12977781 61 17387674025554499550 13140716 1 18121496014394812789 13782708 43 14129873931366472920 14020679 6 17913482725646275856 15420108 30 18201427121126302934 15815584 197 18260542295110619551 17909252 39 17823985528244899019 1979834 28 18260547831460665448 20511986 3 17917986187982333509 21421861 104 18272367521292759298 23559900 14 17386571228234973415 244849 19 17460014224330543687 3380486 145 18044907208495129444 3411729 13 18342177764844742238 4340502 62 18335989730799831027 469060 322 18116702105295815087 5104073 3 18265626390403337993 > 689.82 12.33 4.14 2.52 18 2.62 0.47 -3.93 9.64 -5.63 0.39 0.24 0.26 0.2 > 1481.084 > 376.9 > 2 5 10 $$$$