9945054 -OEChem-05042400523D 57 56 0 1 0 0 0 0 0999 V2000 1.1673 0.2860 -4.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 -3.1257 -1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -4.1089 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 1.7837 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 0.6004 -3.0811 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1441 2.1848 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -0.8886 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.6805 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -1.1682 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 3.3804 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.6281 -2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -0.4491 2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -1.3692 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 3.8600 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -0.2955 3.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 3.3984 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 2.2996 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -0.2768 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -1.6848 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 1.4266 2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 0.3085 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.7335 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -3.1193 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 1.5607 -3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 2.6466 -3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 0.8838 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 1.3284 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 2.4121 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 0.0037 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -1.7220 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 -1.5585 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 0.1725 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -2.0802 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -0.3558 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 4.2311 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 3.1547 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -0.9555 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -1.2894 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 0.4493 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -2.2368 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 4.6574 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -0.1317 4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 -1.1940 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 0.5578 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 0.1338 -4.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 3.8615 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 2.7720 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 1.6659 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -0.3327 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 0.3638 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -2.0711 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -2.3585 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 1.7636 2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -0.2053 3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -1.4324 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 -1.0538 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -4.0167 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 45 1 0 0 0 0 2 23 1 0 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 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 13 2 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 9945054 > 1.6 > 2 14 67 33 48 72 81 5 65 7 93 70 6 36 30 39 73 28 94 84 78 22 52 60 82 85 63 41 18 97 13 24 56 95 77 76 12 91 19 8 17 50 68 1 57 47 31 46 74 40 55 71 79 27 96 35 59 54 4 75 62 90 9 69 53 43 42 83 21 80 20 37 89 66 38 51 10 86 88 23 34 32 87 15 61 45 64 16 3 29 49 25 11 58 44 26 92 > 24 1 -0.68 10 0.14 11 -0.29 13 -0.29 14 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 3 -0.57 37 0.15 40 0.15 41 0.15 45 0.4 46 0.15 5 0.42 53 0.15 54 0.15 57 0.5 9 0.14 > 15 > 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 4 6 10 14 hydrophobe 5 7 8 9 12 13 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 1 > 0097BFDE00000002 > 12.3222 > 45.729 > 11427363 43 17168407333742501322 12717326 25 16814571083965085762 14114207 22 17402303354380586384 14251757 17 13767918044564793034 19026451 147 17195757874773487031 19777482 4 17022620853764471684 20600515 1 18262786497127858990 21315764 21 16588874632198453839 23419403 2 17758918848205868524 27425 322 16484458157879374521 328310 18 13756918573727824122 35225 105 17608341602860850720 469060 322 17200195366263795110 > 455.72 7.37 4.79 4.34 11.78 0.8 2.48 2.4 -8.62 -6.89 0.91 2.93 -1.41 -1.56 > 853.315 > 281.7 > 2 5 10 $$$$