24782163 -OEChem-04232408443D 84 84 0 1 0 0 0 0 0999 V2000 4.9952 -0.0141 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 2.0519 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.7257 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 0.2346 3.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 2.0165 3.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.2847 -1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 -0.3783 1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6197 0.4261 1.9628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6882 -0.1712 -0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1998 0.0366 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 1.3199 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 0.2146 3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -0.9787 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 1.8424 -1.9499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0451 0.7818 2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 2.9559 -2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 2.3462 -1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 2.2853 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 0.2276 2.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.8988 -1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 -3.7256 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0296 2.1262 -0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5730 2.5520 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -2.4685 -0.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0318 2.9862 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 0.7783 -2.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 2.2412 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 0.9154 3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 1.0070 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 -1.9463 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 -4.8586 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -4.2093 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1572 2.9638 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 -0.2310 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -0.7257 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -3.9757 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -3.2962 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 -1.2191 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -1.4457 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 1.4958 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -0.4883 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -1.0401 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 0.1978 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 0.4956 3.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 0.8237 4.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -0.8351 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 -2.0386 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -0.8969 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -0.6200 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 1.0160 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -0.6970 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 3.8285 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 3.2873 -3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 2.6051 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 3.1796 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 2.5949 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 2.7573 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 2.6897 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -0.8582 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -3.4475 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 1.6957 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -1.6760 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 3.3734 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 3.4519 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 3.8134 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 1.1371 -3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -0.0331 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 0.3318 -3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 1.4652 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 1.2704 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 -2.6517 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 -5.1112 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -4.5914 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 -5.7667 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -4.7635 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 3.7321 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 2.3394 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 3.4693 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -0.0522 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -4.3399 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 -0.7987 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 -1.4984 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -2.1199 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 0.7163 3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 11 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 28 1 0 0 0 0 4 84 1 0 0 0 0 5 28 2 0 0 0 0 6 37 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 15 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 20 2 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 28 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 22 33 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 23 63 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 29 34 2 0 0 0 0 29 70 1 0 0 0 0 30 35 2 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 36 2 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 79 1 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 M END > 24782163 > 2.2 > 1 136 35 150 42 9 70 108 77 72 97 57 122 109 129 123 68 21 145 119 134 49 39 117 30 26 61 32 114 37 115 56 29 67 27 4 116 118 23 75 16 95 28 147 110 100 36 64 142 94 62 84 73 112 98 99 113 52 20 107 105 83 78 121 12 76 144 7 81 6 146 111 11 96 140 131 53 90 86 74 51 43 149 87 71 15 127 91 22 88 44 54 104 126 137 40 24 18 69 50 125 33 2 92 133 45 65 80 58 128 47 38 138 46 106 59 19 141 101 103 139 124 79 48 60 25 66 135 143 63 13 41 120 102 132 93 14 31 148 85 130 5 82 34 10 3 89 17 55 8 > 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 -0.15 24 0.42 25 0.14 26 0.14 27 -0.29 28 0.71 29 -0.29 3 -0.43 30 -0.29 32 -0.29 34 -0.14 35 -0.15 36 -0.14 37 0.71 38 0.14 4 -0.65 5 -0.57 51 0.4 55 0.15 59 0.15 6 -0.57 63 0.15 69 0.15 7 0.28 70 0.15 71 0.15 75 0.15 79 0.15 80 0.15 84 0.5 9 0.06 > 14.6 > 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 33 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 28 anion 4 22 25 27 29 hydrophobe 6 3 21 24 32 36 37 rings > 38 > 2 > 5 > 5 > 0 > 0 > 1 > 5 > 017A255300000001 > 76.966 > 81.302 > 10816530 23 18338517551240853996 12156800 1 17542202997442556273 12355185 1 16961024236554946260 12422481 6 17758925196357572754 12788726 201 17755856772689622999 14279260 333 16589971747804315258 15001296 14 17968648440926263965 20764821 26 17756403994593846894 27425 322 17632305535897882608 35225 105 17987509471846887110 581034 39 18338500972634786797 6287921 2 18120359970049114133 > 746.81 8.96 5.55 3.81 0.11 6.1 -3.71 -5.13 1.99 -1.75 2.5 -0.2 -1.75 -1.66 > 1493.608 > 439.1 > 2 5 10 $$$$