67195613 -OEChem-04162403223D 70 73 0 1 0 0 0 0 0999 V2000 -0.2031 1.7380 -2.1730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 0.5717 -2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -2.3292 1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -2.2154 -1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 0.1792 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -1.4725 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -1.2072 0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -0.7158 0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9796 0.1617 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4462 1.1638 -1.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0348 1.4513 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -1.1996 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -0.1644 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 0.8685 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -2.3798 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 0.5374 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -0.7973 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -1.7556 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 -1.9273 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -1.2014 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -3.0593 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -3.4916 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 1.6010 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -0.8489 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 -0.2144 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 -1.1180 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 0.8563 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -0.0473 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 2.2087 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 2.0128 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 0.9398 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 1.9118 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 0.0422 2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 3.2282 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 3.0324 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 3.6401 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -1.5584 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8031 -0.4440 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 0.6936 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 2.0632 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 2.2269 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 1.7609 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 -0.4260 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -1.5197 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 1.2332 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 1.9100 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 -2.6186 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -2.8156 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -2.4252 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -3.3387 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -3.9773 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 -4.0434 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 -3.1905 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -4.2206 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.0244 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -0.5573 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -1.6822 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -0.2575 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -1.8708 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 1.5657 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 1.7736 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 1.6864 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 1.9841 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 2.8957 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 1.0727 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -0.2925 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2651 -0.5804 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 3.7115 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 3.3553 3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 4.4336 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 45 1 0 0 0 0 3 12 1 0 0 0 0 3 47 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 18 48 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 67195613 > 1 > 1 67 105 43 102 16 72 38 74 69 61 66 83 103 94 78 62 7 39 70 85 108 97 65 55 50 88 76 60 100 19 46 107 42 99 51 44 36 91 52 29 35 37 58 71 87 18 98 104 28 5 31 24 54 22 80 11 73 34 30 86 49 68 6 23 48 47 8 93 79 75 84 77 106 109 2 95 63 53 12 92 57 90 15 101 81 3 64 45 25 26 21 17 40 33 96 13 14 9 56 20 89 82 10 59 41 4 27 32 > 42 1 -0.18 10 0.28 11 0.37 12 0.28 13 0.41 14 -0.15 15 0.2 17 0.12 18 0.16 19 0.57 2 -0.68 20 -0.14 24 0.3 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.18 3 -0.68 30 -0.15 31 -0.15 32 0.14 33 0.14 34 -0.15 35 -0.15 36 -0.15 4 -0.57 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.84 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 8 0.37 > 8 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 3 15 21 22 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 27 28 31 rings 6 23 29 30 34 35 36 rings 6 6 13 14 16 17 18 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 040152DD00000001 > 156.4707 > 55.821 > 10165383 225 18408323277393537249 10290309 65 18335985260087698007 10906281 52 18272100365647732595 11135926 11 18272088271114961158 11505856 67 17559422204786507016 12156800 1 16331662295727605925 12788726 201 18342453703793082314 13726171 33 17895752869010856029 13782708 43 13696131982954719544 13911987 19 18340759357065659007 14068700 675 18341048614128133324 14294032 229 18198923430366326616 14840074 17 18412273838744333915 14856354 85 18343022233020005495 14932701 244 15502366825106451061 15183329 4 18343016705165025366 15274700 242 18263082111384153169 15276724 80 18410857672305916404 15328829 1 18114758087587326044 18603816 31 15697996306413277284 19958102 18 18270684156390692990 21304303 64 17240770648000461708 21792964 463 17313403205548562476 21796203 349 18122941787024776481 21814621 53 16877937183611452938 23559900 14 17703505609981902904 25147074 1 18261957350271384242 2818148 4 17754187689133239151 350125 39 18411980269894416568 469060 322 17241057496086851645 504579 68 18114195120918025254 6009941 240 17095239186295868107 7226269 152 18412541003037720251 7237137 82 18409166627938663668 77296 10 17532085004049516248 > 710.18 15.34 3.73 2.03 18.21 0.43 -0.24 -1.49 -0.72 -3.07 0.18 -0.9 0.49 -1.38 > 1522.67 > 395 > 2 5 10 $$$$