10767818 -OEChem-05092410473D 67 71 0 0 0 0 0 0 0999 V2000 2.7882 0.7109 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -2.1077 -0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -0.8225 -2.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.0024 1.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 0.3082 -1.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -1.6068 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -0.6993 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 0.0397 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -1.1437 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -2.8418 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 0.9837 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -0.7629 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 1.4325 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -1.7718 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 2.0701 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -0.7815 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 2.3120 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -4.0625 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 0.2608 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8017 -1.8802 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 1.7492 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 1.4154 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 0.2048 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 -1.9362 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 -0.8938 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 1.1753 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -2.7376 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 1.4131 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 2.5282 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 0.6994 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 1.1173 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -3.0245 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 2.5234 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 3.6384 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 3.6360 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 0.1658 2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 0.5835 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 0.1078 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 -2.7218 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -3.0625 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 1.5614 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 2.7990 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 3.1951 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -3.9138 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -4.9509 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -4.2569 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -2.7017 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 2.5172 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 2.2451 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 1.0078 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3249 -2.7921 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 -0.9378 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 -3.6751 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -2.0759 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 0.5582 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 2.5456 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 0.7378 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 1.4820 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -3.5095 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -2.0970 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -3.6725 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 2.5208 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 4.5039 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 4.4993 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 -0.2058 3.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 0.5369 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0848 -0.3087 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 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 13 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 33 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 56 1 0 0 0 0 30 36 1 0 0 0 0 30 57 1 0 0 0 0 31 37 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 10767818 > 1 > 1 27 46 12 35 23 14 39 33 9 51 42 32 10 61 44 50 6 31 16 22 37 48 11 28 69 71 7 43 24 13 49 62 59 70 63 47 26 40 65 8 19 4 34 57 64 60 56 41 53 52 17 58 2 68 55 5 29 3 25 54 30 66 21 45 15 36 67 38 18 20 > 51 1 -0.36 10 0.18 11 0.12 12 0.57 13 -0.18 14 0.81 15 -0.15 16 0.09 17 -0.15 2 -0.43 20 -0.15 21 0.42 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.28 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.15 5 0.33 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.18 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.24 8 -0.2 9 -0.09 > 10 > 10 1 1 acceptor 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 16 19 20 23 24 25 rings 6 22 28 29 33 34 35 rings 6 26 30 31 36 37 38 rings 6 5 8 11 13 15 17 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A44DCA00000001 > 115.2613 > 50.847 > 11513181 2 18130784508427620358 11578080 2 18193828250164150692 12128747 34 17845379860696289388 12422481 6 18335132073386566378 12633257 1 18270960275232221504 13140716 1 17975701906443666973 13583140 156 17774988065007635056 13692114 37 17609202469264039325 13947930 73 17388562633172623715 144659 39 16988841640313974304 14856354 85 18270677701097135830 17349148 13 18114468945387090272 21033648 29 18341054012437463241 392239 28 18342744069531761961 460360 51 17969774182193343326 469060 322 18271794770082037489 57527585 103 17459483319017763450 > 753.56 12.94 4.09 2.41 10.46 0.54 0.05 2.41 -9 -1.41 0.81 0.49 -0.68 0.89 > 1666.016 > 404.2 > 2 5 10 $$$$