55374241 -OEChem-03282408473D 47 49 0 0 0 0 0 0 0999 V2000 4.5519 -0.3089 -0.3694 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 -0.7906 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -3.1254 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 0.2548 2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 1.6784 -0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 1.6552 -1.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 2.0541 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 1.4512 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 1.5478 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 2.0320 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.0273 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 2.4007 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 2.3732 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 0.2923 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 0.5304 -3.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 2.7374 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -3.1727 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 -2.0650 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 2.7246 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -3.0426 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -2.4233 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -2.2075 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -1.9247 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 -1.4933 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.2105 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -0.9948 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 2.4177 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 1.5811 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 1.8677 -2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 0.2150 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 2.4109 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 2.3654 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 1.3188 -4.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 0.2156 -4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.3246 -3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 -3.1410 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -4.1385 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 3.0134 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 -2.1069 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -2.1898 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 2.9897 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -3.8645 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -2.0923 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 -2.6026 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.0881 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -1.3291 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -0.8206 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END > 55374241 > 1.2 > 1 59 26 34 29 79 22 37 25 11 42 75 14 7 18 84 41 2 9 12 67 56 89 33 21 3 82 65 16 64 63 39 10 68 76 61 81 47 73 13 19 28 31 46 27 48 23 32 69 85 40 17 74 38 57 60 35 30 24 4 52 70 58 49 6 78 53 88 15 86 72 51 50 71 83 45 20 87 43 36 62 90 66 80 77 8 44 5 55 54 > 32 1 -0.19 10 0.23 11 0.18 12 -0.15 13 -0.15 14 0.66 16 -0.15 18 0.28 19 -0.15 2 -0.43 20 0.28 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.36 31 0.15 32 0.15 38 0.15 4 -0.57 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.05 6 -0.57 7 -0.15 8 0.01 9 0.32 > 9 > 7 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 8 cation 5 5 6 7 8 10 rings 6 21 22 23 24 25 26 rings 6 7 10 12 13 16 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034CF1A100000001 > 49.2903 > 35.629 > 10675989 125 16966305809937938268 11578080 2 18187355567124520781 12156800 1 7844818857817126690 12422481 6 18051112972930046512 12539773 59 15536406249008378424 12596599 1 16843573051882272892 13122387 1 18339368456838318202 19930381 70 17762902061485574243 20691752 17 17532371057277053803 20905425 154 18052834824765292934 23419403 2 18124293141942401478 238 59 18049686738212080237 35225 105 16973094189809555509 469060 322 16953133917991626478 6287921 2 17985843737401032834 70251023 43 16976441120954230599 > 500.22 5.22 4.51 2.56 1.64 1.34 1.82 1.46 -0.74 0.56 -1.03 -1.86 -1.16 1.1 > 1068.36 > 280.5 > 2 5 10 $$$$