24881403 -OEChem-03292407253D 55 57 0 0 0 0 0 0 0999 V2000 -0.3307 1.8724 -1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 -0.4308 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -3.0442 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 3.0416 0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -1.9082 -0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.0285 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 -2.8565 -1.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0894 -2.3911 -1.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 2.2725 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 1.8167 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 3.3605 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 0.7511 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 3.8600 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 0.2978 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 2.7911 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 2.2805 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7551 -0.7449 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 0.3793 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 1.1286 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 -0.8120 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 2.6828 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 0.7815 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 1.9333 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 -2.1117 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2261 -1.1399 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -1.5053 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -2.9219 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -1.7093 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -3.1258 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -2.5195 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 1.4078 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 2.6597 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 1.4141 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 2.6777 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 2.9716 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 4.2101 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -0.1158 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 1.1430 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 4.2834 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 4.6685 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -0.1025 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8012 1.1518 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 3.8653 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 0.7833 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 3.5781 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 0.2083 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 2.2459 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 -0.5539 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -2.3139 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3365 -0.9597 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -3.3999 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -1.2576 2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -3.7555 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -2.6820 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -3.2037 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 55 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 17 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 24881403 > 1.4 > 2 74 114 22 3 42 39 72 84 78 126 70 110 120 26 30 100 87 127 64 90 15 134 56 50 133 106 51 28 52 117 113 34 48 101 111 24 73 103 79 99 95 8 125 122 16 118 137 10 61 129 91 5 45 97 123 107 124 80 108 135 119 4 69 131 44 23 1 132 116 37 68 11 60 88 94 13 109 75 98 59 19 49 67 81 31 47 35 14 115 136 63 86 104 43 130 65 77 27 92 57 18 76 29 85 128 54 96 112 32 25 83 121 40 41 7 71 36 9 89 21 102 58 55 93 38 20 12 33 17 62 66 82 6 53 46 105 > 39 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.12 17 0.57 18 0.05 19 -0.15 2 -0.57 20 -0.2 21 -0.15 22 -0.15 23 -0.15 24 -0.02 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.59 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 -0.39 7 -0.42 8 -0.23 > 12 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 7 8 20 25 rings 6 16 18 19 21 22 23 rings 6 24 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BA8FB00000002 > 79.1769 > 45.671 > 10305334 12 18270124491649721189 10622 236 18197492033476680237 10693767 8 17410196731825588871 10864689 126 17401777320161022148 11211813 140 18114728383619653320 11479125 193 14565664420226569070 13165053 137 18411983529042111626 14117953 113 18336823074835983821 14747281 78 14835012642549648827 15183329 4 18334294280260823586 15420108 30 18125167030944906401 16628084 112 18263370342629606933 20764821 26 18265921127932662238 229767 44 18411422782991481578 23559900 14 17476078407378280865 3459 83 18408605881245143914 3729539 64 17978229692973129887 437795 70 18196678241029192262 57527295 17 17121705818746370061 57527585 103 17824854314551481971 > 574.87 15.23 5.27 1.62 32.25 0.91 0.34 -7.76 1.36 0.21 -0.79 -1.53 0.25 -4.26 > 1214.759 > 321.3 > 2 5 10 $$$$