50789407 -OEChem-04232419003D 61 64 0 1 0 0 0 0 0999 V2000 3.2899 -3.1081 -0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 2.4757 0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -3.4910 1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 2.6248 -0.9783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 0.8112 -0.7759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 3.6999 0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -3.0585 -0.6038 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 0.2025 -1.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7037 3.3862 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 3.2562 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 2.6637 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -1.3029 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6955 2.4208 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 3.3396 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 2.4036 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 2.1805 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 0.9687 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 0.9031 -2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 1.9223 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 3.5551 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -2.0482 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 3.0785 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.2464 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 0.3486 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 -1.8840 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -1.7157 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -1.0958 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.9936 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -2.9090 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -3.6264 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -3.8471 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 -5.2660 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -6.1413 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 0.3505 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 3.2380 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 4.4142 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 -1.7470 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -1.4606 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 2.5920 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 2.6561 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 2.2005 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 0.3795 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 1.6913 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 0.8170 -3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 0.4711 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 1.9709 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 4.0773 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 3.2434 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 0.7193 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 0.8982 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 -1.1246 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 -1.6463 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.4027 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 -3.1010 2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -4.4860 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 -3.5147 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -5.2191 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -5.7044 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8244 -6.2200 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -7.1496 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -5.7299 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 19 2 0 0 0 0 3 31 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 42 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 7 56 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 50789407 > 1.2 > 1 15 56 118 44 81 58 69 59 47 135 23 114 112 18 87 122 22 124 2 76 143 131 25 109 138 88 38 121 71 115 7 13 82 120 105 139 106 52 95 149 85 99 72 65 35 89 101 42 126 111 67 84 97 113 62 74 50 119 147 110 53 140 70 29 17 48 4 39 123 127 125 8 100 45 92 132 93 80 137 148 10 145 32 64 14 128 133 94 31 30 43 6 57 54 79 19 144 12 49 117 96 51 107 130 61 9 34 91 77 134 37 103 146 55 108 66 27 41 33 73 75 3 83 98 60 86 21 5 129 20 78 46 40 16 142 26 141 90 28 136 116 104 24 11 102 68 63 36 > 44 1 -0.28 10 0.01 11 -0.15 12 0.18 13 0.14 14 0.23 15 0.09 16 -0.15 17 -0.14 19 0.54 2 -0.57 20 -0.15 21 -0.04 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.01 31 0.57 32 0.06 4 0.03 41 0.27 42 0.37 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.57 7 -0.55 8 0.3 9 0.18 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 4 donor 1 5 donor 1 7 donor 3 4 6 10 cation 5 1 21 25 29 30 rings 5 4 6 10 11 14 rings 6 11 14 15 16 20 22 rings 6 17 23 24 26 27 28 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 24 > 0306FC1F00000001 > 61.5653 > 61.003 > 11186622 123 18410291411000768412 12218070 45 17976241454044329250 12355185 1 18126539311518185783 13165053 182 17318497320577399150 13383661 66 17477218591976013738 14251757 5 18410582746974756622 144659 178 17690000038075646286 15250474 111 18337107861237572220 15320467 1 18338232798792431803 15351339 4 18336537248883004043 17627616 140 17471861299027084343 19611394 137 18201712943670012208 19958102 18 18262224535449549933 20764821 26 18123468267708733739 20775530 9 18269278018309962297 23516275 137 17400395272024581968 325973 47 18122345666326789962 4394409 98 17901361430262145439 44344687 77 17620458539597799855 444735 86 18340195384266663716 45266715 3 17979882164396892197 463206 1 18411142458701866802 5265222 85 18263654978497156133 5309563 4 17762618790875358631 56633871 153 17907028618709569459 636783 205 15092826657144094874 636783 38 18193808528471108146 6433294 58 18410572864550154304 > 641.59 11.76 8.43 1.55 5.04 9.8 0.1 1.53 4.33 -4 -2.54 1.44 -0.34 -0.57 > 1382.421 > 354.6 > 2 5 10 $$$$