70458641 -OEChem-05072412493D 65 67 0 1 0 0 0 0 0999 V2000 3.0623 3.9249 -1.0613 S 0 0 2 0 0 0 0 0 0 0 0 0 2.3116 -1.8576 2.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 4.1839 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 1.4237 2.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -2.9650 -0.8776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -0.9499 -0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 2.7241 0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -1.6142 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -3.3117 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -0.5765 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -2.3302 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -3.9404 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -3.8641 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -4.1801 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 0.0556 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -4.1444 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -2.7912 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -0.0433 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 1.1569 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -1.6683 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 0.9590 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 2.1594 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 2.0603 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -0.2937 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 0.5848 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.1133 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 1.8700 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 2.2768 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 1.3984 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 2.4608 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 3.5292 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 3.6495 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -1.5629 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -1.3237 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -4.3175 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -3.3188 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 0.4045 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -0.5196 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -2.4524 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -2.5806 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -4.9590 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -3.7980 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -2.8880 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -4.6008 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -5.1833 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -3.4904 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -4.4037 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -4.9176 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -2.8426 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.5695 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -0.8790 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 1.2460 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 0.8840 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 3.0158 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4505 2.8410 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 0.2034 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -0.5439 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 1.6857 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 3.6517 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 4.4263 -3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 3.2210 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 2.7328 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 3.3946 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 4.4903 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 3.9340 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 20 2 0 0 0 0 4 30 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 59 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 70458641 > 1.6 > 1 54 43 75 34 13 2 62 50 68 58 37 49 76 71 42 73 55 39 20 77 12 52 14 45 17 57 29 67 27 3 36 70 74 65 60 18 9 46 16 53 32 56 15 66 40 4 64 44 63 22 6 59 7 8 19 11 30 38 24 47 61 48 26 35 69 72 5 10 51 41 33 25 23 28 31 21 > 38 1 0.24 10 0.37 11 0.37 12 0.27 15 0.1 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.12 28 0.06 29 -0.15 3 -0.5 30 0.57 31 0.19 32 0.06 4 -0.57 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.84 7 -0.55 8 0.27 9 0.27 > 12.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 4 13 14 16 17 hydrophobe 6 15 18 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 5 6 8 9 10 11 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 04331D1100000001 > 88.8038 > 50.748 > 10483366 6 18198360485298554182 10688039 33 17832421995202920086 10974685 15 17476634755665970048 11059048 146 18193277618223803166 11434127 23 16807854514516172193 11513181 2 17271155424290553207 12633257 1 18189878843205106219 12788726 201 17918000429841095713 13726171 33 17770525301576354929 14114206 34 17405412785890045038 14251757 5 17766292241890850004 14289585 56 17967821522573227772 14790565 3 18192996143542855044 150020 26 18339354172177862281 151778 21 18409728469484281517 15264996 151 17828771629541069555 15297060 5 17989490723186580186 16992727 255 18263659493108300900 18785283 64 18338520729574233679 19319366 153 18190459552805169576 20764821 26 18272652333796760343 338550 245 17911802362546176665 46939830 39 17824831035965466158 50150288 127 15296386786196220404 550186 83 17972018259112888770 > 629.84 10.25 7.03 1.86 12.06 1.79 -0.09 -5.31 0.51 -6.45 -2.29 -0.64 -0.68 -3.21 > 1294.866 > 362.7 > 2 5 10 $$$$