57332501 -OEChem-03292401193D 54 53 0 0 0 0 0 0 0999 V2000 7.2444 -0.3282 0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 0.1572 -1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 1.5703 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 1.3730 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 2.3915 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.9227 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.3601 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 0.6172 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -1.9531 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.3589 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 2.6962 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 -0.7902 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -2.4848 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -0.8263 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 3.5630 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -1.7269 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 -2.4488 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -0.7868 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 3.8746 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1387 -0.2562 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 0.6037 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 2.0757 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 0.8470 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 2.3539 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.8645 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 3.3440 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -2.9375 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -1.3076 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -0.3380 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -1.9615 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4246 0.5552 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 1.2105 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -2.5766 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -0.9411 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -2.3771 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -0.7391 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 1.7463 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 3.1937 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -0.7277 1.4850 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.9901 -1.2074 1.3173 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -3.5266 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -1.9286 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.1830 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -1.4516 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 4.5064 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 3.0556 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6386 -1.8434 -1.1016 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -3.0880 -1.4509 H 1 0 0 0 0 0 0 0 0 0 0 0 4.7736 -0.1454 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 -1.8001 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 2.9541 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 4.4944 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 4.4163 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 -0.0018 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M ISO 4 39 2 40 2 47 2 48 2 M END > 57332501 > 1.4 > 1 55 57 15 25 27 85 66 50 19 3 93 49 6 81 64 12 38 14 82 51 7 110 72 32 94 41 46 44 65 59 2 71 30 8 79 83 91 37 97 61 17 48 90 47 4 45 74 63 43 35 40 109 103 20 53 18 52 21 86 76 26 96 39 24 62 42 92 58 84 69 101 98 13 80 11 9 107 73 88 95 16 89 31 29 5 77 67 54 102 22 100 106 68 70 10 36 108 104 87 28 23 99 78 75 33 34 60 56 105 > 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion > 20 > 0 > 0 > 1 > 0 > 4 > 1 > 1 > 036AD31500000001 > 0.352 > 20.354 > 10087517 78 18410570686711838238 10730089 173 18410575072047592162 10864689 126 18196369217430754260 1100329 8 18410576201887631169 12596602 18 17313104128993843643 12838862 33 18337657626163614557 13402501 40 18341610408349859936 14647877 51 18268145546871503208 14765038 42 18128831737680906617 18336668 15 18113621196389733077 20721686 56 18191868036328569835 20765182 5 18341615876001710529 5047190 69 18340757201108445824 57676310 188 18046354291164821252 59567204 34 18410293618672143156 7062679 6 18335424564606738446 > 399.85 15.31 4.41 0.86 20.99 4.47 -0.04 -4.7 0.17 -2.29 -0.05 0.25 -0.03 -0.25 > 732.765 > 252.6 > 2 5 10 $$$$