51900005 -OEChem-04242417073D 58 60 0 1 0 0 0 0 0999 V2000 -2.3649 -1.9605 1.0853 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -0.0562 -2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 1.8278 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -1.7329 0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -3.4042 1.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -2.7242 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 2.4286 2.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 1.3487 -1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -1.6471 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.5688 0.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 -0.2867 0.5738 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5650 1.0954 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 -1.0545 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 0.9676 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 -0.0187 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -0.9456 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3548 -0.1418 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -0.1609 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -1.1782 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 0.6412 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -2.7039 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -2.9194 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 0.6349 -3.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -0.3029 -4.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -0.4353 0.4225 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0608 -1.7548 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 -0.6398 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 1.3890 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 2.3922 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 3.3460 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 4.0111 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 3.4164 2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -0.8665 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3555 1.6501 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2886 1.6868 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 -2.1048 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 -0.6381 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 1.9592 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 0.6393 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1416 0.3583 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7335 -1.1234 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1714 0.4465 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -1.1623 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -3.1711 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -3.7469 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 1.5079 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 0.9650 -4.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -0.0894 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 0.1956 -4.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -1.1868 -4.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -0.6612 -3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3007 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 -1.3686 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 -1.0121 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 0.6455 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 3.5402 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 4.8219 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 3.5718 3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 21 2 0 0 0 0 6 26 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 25 1 0 0 0 0 10 28 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 51900005 > 1.2 > 2 93 76 65 45 99 81 27 80 37 6 70 53 75 44 78 64 51 4 69 42 54 91 22 94 57 35 26 66 28 88 74 41 92 68 17 61 33 5 49 85 32 21 15 97 24 52 90 30 72 20 82 18 50 73 79 47 84 3 67 29 48 55 11 63 38 56 46 96 77 13 34 12 14 31 39 86 9 16 10 60 59 83 19 71 89 87 36 23 1 58 43 25 40 95 7 62 8 98 > 32 1 -0.08 10 -0.73 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 0.1 2 -0.43 20 0.81 21 0.57 22 0.34 23 0.28 25 0.36 26 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 43 0.37 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12.8 > 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 15 16 18 19 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 14 > 0317EE6500000002 > 51.8555 > 50.805 > 10165383 225 18189343531698063452 11646440 116 18341888568149765258 12128747 34 18335978654459262101 12156800 1 17480620086221543236 12403259 327 18341055228050202172 12633257 1 18341613771314384332 12925494 130 18338510821533484193 13402501 40 18261107465541215114 14279260 333 17981878654739870086 151778 21 18192149519346984896 15721738 202 17895489059128300884 17974551 9 18194962078674852648 21033648 29 18041261228507460285 21860390 5 18131358530974970086 22122407 14 18059588979478074337 23559900 14 17821451245033804855 3524813 1 18113890529747189462 469060 322 17315366812955763430 57527306 92 17846492621712650402 > 611.35 12.31 4.07 2.64 12.9 1.97 3.25 -2.36 -6.13 -4.21 -2.46 -0.9 0.84 1.3 > 1274.104 > 348.3 > 2 5 10 $$$$