56250044 -OEChem-04182416593D 56 57 0 1 0 0 0 0 0999 V2000 -2.8459 0.7401 2.6359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -1.9794 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 2.9896 -1.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 2.1519 0.0284 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4500 -2.2202 -0.8894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 2.0539 0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 -0.0630 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7015 0.4804 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 0.7129 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 1.9878 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 2.6960 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -1.5124 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 2.8740 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -3.6402 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -3.9584 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 2.6609 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -3.3715 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -3.7601 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -3.2243 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 1.6901 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -3.6665 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 1.0818 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 1.9497 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.7332 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 1.6010 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 0.9927 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 0.0453 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -0.0138 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 0.2742 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.3197 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 0.5267 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 2.3816 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 2.2002 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 2.6054 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 3.7632 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 2.6088 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 3.9573 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -1.7306 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -4.1157 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -4.0321 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -3.5706 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -5.0476 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -2.2783 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -3.7339 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -3.3893 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -4.8538 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 1.8324 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -2.1286 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -3.5580 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 -3.2532 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -3.3197 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -4.7575 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 2.4154 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 0.2570 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 1.8022 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 0.7205 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 56250044 > 1.4 > 1 64 47 67 45 54 10 94 76 68 85 49 61 75 66 92 43 56 96 106 74 70 107 39 102 71 33 87 11 25 95 36 18 104 6 59 88 30 21 2 48 93 81 55 65 63 24 12 62 84 4 37 57 89 60 83 80 113 100 15 19 27 46 109 99 108 35 58 91 82 23 52 16 79 51 105 53 31 29 9 77 42 34 103 13 50 5 111 72 17 14 40 7 110 22 73 8 97 20 78 28 69 101 112 86 32 98 38 3 44 90 26 41 > 25 1 -0.18 11 0.27 12 0.57 13 0.33 14 0.3 16 0.57 2 -0.57 20 0.12 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 38 0.37 4 -0.81 47 0.37 5 -0.73 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 0.06 9 0.27 > 12.2 > 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 4 15 17 18 19 hydrophobe 6 20 22 23 24 25 26 rings 6 4 7 8 9 10 11 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 035A4EBC00000001 > 39.6964 > 45.67 > 10816530 90 16962083702799489869 12038231 1 18411420647918293615 12100795 323 18409451405265157227 12422481 6 18118994570667175763 12539773 59 17272561721411341483 12596602 18 16845280640463881704 13122387 1 18339365154082378711 1361 2 18409727336172123385 17138139 8 17557956675817756061 19930381 70 18122343472014596531 20645477 70 18336261241494996136 20764821 26 18410577296576927015 3027735 51 18125156284968042231 3052486 1 18265342887858880100 338550 245 18119535581157164141 463206 1 18340482270801816845 5309563 4 17980200777454618535 6433294 58 18338514140756485974 653340 110 17981880049659203304 > 510.26 9.95 6.24 1.36 0.41 6.74 -0.45 -2.26 -0.08 -0.56 0.67 -1.5 -0.64 0.98 > 1022.16 > 299.5 > 2 5 10 $$$$