45280966 -OEChem-05072414063D 107112 0 1 0 0 0 0 0999 V2000 2.5837 1.4553 3.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 0.1738 2.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -3.1029 1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 -3.6192 0.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 0.6933 2.2127 N 0 0 1 0 0 0 0 0 0 0 0 0 1.5284 1.6238 1.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -0.3902 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -0.9841 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 -1.3592 0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 0.0385 2.1294 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5218 2.5871 1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8656 1.9327 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -0.9481 3.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 0.9300 3.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -0.3571 4.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.6684 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 -0.2175 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5522 1.2330 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 3.8744 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -0.6122 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -1.3205 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 4.5530 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -1.6610 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 0.2700 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 1.1767 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 -0.0004 -0.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9468 -1.1988 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 0.2639 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0488 -1.1154 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 1.2702 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -0.6833 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7081 0.7480 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 -0.0159 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -2.2071 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -0.2608 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 5.7812 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 4.9665 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -2.5737 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8813 -2.4618 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 0.9732 -2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -2.9276 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -3.4956 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 1.2285 -2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 1.8630 -2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -4.2036 -2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -4.7715 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -5.1255 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8351 2.3736 -3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 3.0082 -3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 3.2635 -3.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 0.7738 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 2.8726 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 1.7495 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 2.6509 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -1.0648 3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -1.9422 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 1.7705 4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 1.1098 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.1701 5.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 -1.0557 4.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 -1.6029 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -0.0615 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -0.3851 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 1.3770 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 1.8864 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 3.6653 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 4.5876 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 0.0460 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -1.8038 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -2.0906 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 3.8660 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 -2.1820 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 -2.4264 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 -0.3427 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 0.8603 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 0.9889 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -1.2522 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.8487 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3432 -0.3069 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7687 -1.9290 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 2.1437 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8444 1.6524 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1968 -0.7763 -2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5842 -1.3746 -3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4953 0.8304 -3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 1.4251 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8438 0.6390 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0919 0.3025 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -1.0919 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -0.5827 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 6.5259 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 6.2570 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 5.4993 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 5.6140 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 4.1015 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 5.5167 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6605 -1.4921 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.2182 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -3.2418 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2587 0.5385 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 1.6769 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -4.4792 -3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -5.4908 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -6.1193 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8789 2.5709 -3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 3.7015 -3.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1253 4.1549 -4.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 28 2 0 0 0 0 3 34 2 0 0 0 0 4 39 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 8 34 1 0 0 0 0 9 33 1 0 0 0 0 9 39 1 0 0 0 0 9 97 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 15 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 22 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 71 1 0 0 0 0 23 29 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 30 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 28 1 0 0 0 0 26 33 1 0 0 0 0 26 35 1 0 0 0 0 26 76 1 0 0 0 0 27 38 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 29 31 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 32 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 32 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 37 96 1 0 0 0 0 38 41 2 0 0 0 0 38 42 1 0 0 0 0 40 43 2 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 41 98 1 0 0 0 0 42 46 2 0 0 0 0 42 99 1 0 0 0 0 43 48 1 0 0 0 0 43100 1 0 0 0 0 44 49 2 0 0 0 0 44101 1 0 0 0 0 45 47 2 0 0 0 0 45102 1 0 0 0 0 46 47 1 0 0 0 0 46103 1 0 0 0 0 47104 1 0 0 0 0 48 50 2 0 0 0 0 48105 1 0 0 0 0 49 50 1 0 0 0 0 49106 1 0 0 0 0 50107 1 0 0 0 0 M END > 45280966 > 1.4 > 1 104 29 103 45 51 107 59 83 31 91 24 9 72 13 23 39 25 8 109 95 90 75 84 60 76 28 93 69 94 54 66 62 112 64 81 55 50 108 101 79 110 87 38 40 47 114 85 113 92 16 102 117 34 44 7 33 21 22 30 105 99 53 6 86 14 56 61 15 5 77 96 43 35 67 97 106 116 111 42 71 57 52 46 88 11 37 20 26 73 115 68 74 48 82 18 63 49 12 100 78 98 36 17 4 10 3 70 27 89 41 58 19 65 2 80 32 118 > 48 1 -0.57 10 0.27 100 0.15 101 0.15 102 0.15 103 0.15 104 0.15 105 0.15 106 0.15 107 0.15 11 0.3 12 0.27 14 0.27 16 0.3 17 0.3 18 0.3 2 -0.57 21 0.3 25 0.63 26 0.3 27 0.14 28 0.63 3 -0.57 33 0.3 34 0.63 35 0.14 38 -0.14 39 0.63 4 -0.57 40 -0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.81 50 -0.15 6 -0.66 7 -0.66 8 -0.66 9 -0.73 97 0.37 98 0.15 99 0.15 > 17 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 9 donor 3 22 36 37 hydrophobe 5 5 10 13 14 15 rings 6 38 41 42 45 46 47 rings 6 40 43 44 48 49 50 rings 6 6 7 17 18 25 28 rings 6 8 9 26 33 34 39 rings 7 20 23 24 29 30 31 32 rings > 50 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 02B2EEC600000001 > 108.6329 > 65.993 > 11135926 11 18270971150031542079 11227688 84 17843974637237910342 11285246 1 17332233200882568757 11377469 6 17632026285935179265 11445158 3 17832748838003230560 14068700 675 17203891838256644048 14340393 91 18187090563321159140 15406563 42 17385448691361545142 208703 8 16200133423048880709 21033650 10 17458347429496239361 22121540 332 17750228287078655404 5951187 136 18045186459296633985 > 980.59 18.77 6.44 4.37 5.38 1.44 0.23 -1.11 -19.37 0.88 -1.01 -3.94 2.8 7.07 > 2064.51 > 545.9 > 2 5 10 $$$$