51900028 -OEChem-04242420273D 58 60 0 1 0 0 0 0 0999 V2000 -2.5734 -0.8251 1.9763 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -1.3667 -2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 0.4575 -2.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -1.2648 0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.9327 2.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -2.7581 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 3.1992 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 1.0654 -1.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -1.3827 0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 0.8375 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8591 1.2462 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 0.5530 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3202 0.4114 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 0.0072 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 0.1901 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 -0.1721 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -0.4137 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -0.8868 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.3726 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -1.8654 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -2.3358 1.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4301 -2.8189 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -1.4304 -3.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -0.4004 -0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4130 -1.6082 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 -0.4847 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -2.5862 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 1.4762 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 2.7586 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 3.6396 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 4.6890 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 4.3744 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 1.4250 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 2.2275 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -0.2742 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 1.2760 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 0.9061 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 -0.5594 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 1.1136 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4751 -0.5907 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -1.4006 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1706 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -3.6349 3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -3.1722 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -2.0044 3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -0.4915 -3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -1.5804 -4.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -0.4263 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.3698 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -1.4009 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -0.4889 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 1.2316 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 -2.4567 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -3.5291 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -2.6651 -4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 3.5418 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 5.5649 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 4.8566 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 20 2 0 0 0 0 6 25 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 18 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 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 > 51900028 > 1.2 > 1 34 52 62 17 20 11 25 44 8 50 48 65 2 4 42 31 67 54 59 57 30 14 27 56 39 21 66 49 9 45 29 41 46 60 51 37 55 68 64 23 12 40 22 38 7 32 47 53 10 28 35 24 5 3 26 33 18 15 6 19 63 16 58 36 43 13 61 > 32 1 -0.08 10 -0.73 12 0.18 14 -0.18 15 0.18 16 -0.14 17 -0.09 18 0.1 19 0.81 2 -0.43 20 0.57 21 0.34 23 0.28 24 0.36 25 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 41 0.37 5 -0.57 52 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 14 16 17 18 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 14 > 0317EE7C00000001 > 50.0722 > 50.805 > 10165383 225 17530972384282084894 11646440 116 18335140865337472768 12128747 34 17896031041209814237 12156800 1 16679557622482666158 12522641 24 18334586759085879993 12769317 202 17967529056099693787 12788726 201 18264210206483461456 13402501 40 17676211268598232162 13583140 156 18336270136741069983 13617811 41 16773800278131883521 14040221 15 18122597674677011381 14279260 333 18190738632214242630 150020 26 16373498858222719368 15444296 8 17405715778706337958 21033648 29 17458054981052413821 21792965 20 14855774737765176867 21860390 5 18341066171769193022 22122407 14 18339938017701580497 23559900 14 16298678196566148199 25223398 141 17202755016723247695 340366 18 17989207079045214630 3524813 1 17458348541692698306 4409770 3 15177607052033568215 57527306 92 18343302531207143472 9981440 41 17335044046482491560 > 611.35 10.54 4.55 3.05 10.52 6.3 1.45 1.36 -1.72 -6.35 -1.46 0.55 -2.85 0.11 > 1275.609 > 348.2 > 2 5 10 $$$$