68784712 -OEChem-04242418483D 81 85 0 0 0 0 0 0 0999 V2000 4.6720 -4.4106 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8737 0.9936 -1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1141 -1.3935 -1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3677 1.6900 -1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 3.8746 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -0.3059 2.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 0.0735 2.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 -1.9821 -0.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -0.9633 0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 1.3311 1.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 -1.1217 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -1.2644 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -1.0669 3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -0.2385 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.0486 3.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 0.6396 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 0.1016 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.1485 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 -0.8487 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 0.8012 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 -1.0968 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 0.3147 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.9337 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -2.5650 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 1.4112 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 -3.7809 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -3.4335 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 0.3023 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 -1.5956 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 0.4101 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 -0.8961 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 2.5933 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 1.6034 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 2.6961 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3492 2.3226 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3965 2.6389 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6959 -2.6240 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7793 0.5219 -2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4161 4.0528 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9395 4.0489 -2.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -2.0014 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -2.2720 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -1.1769 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -0.8256 4.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -2.0606 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -0.4602 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 0.7682 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 0.9727 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -0.1374 4.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 1.6236 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 0.8188 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 0.9201 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 1.7300 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 -1.6495 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -3.5780 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -2.4143 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -1.7788 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 -3.1738 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -4.5666 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -3.1769 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -2.8274 -3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -3.9612 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 -2.5308 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -0.4632 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 3.4597 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5036 3.0146 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7913 2.4295 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9625 2.5095 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2173 1.9147 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4883 -2.8705 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1722 -2.5262 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9720 -3.4453 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 -0.3063 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 0.2432 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 0.7704 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 5.0345 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 3.2866 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 4.0196 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4135 4.1868 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1402 4.7897 -2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6889 4.2493 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 35 1 0 0 0 0 3 31 1 0 0 0 0 3 37 1 0 0 0 0 4 33 1 0 0 0 0 4 38 1 0 0 0 0 5 34 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 52 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 18 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 28 1 0 0 0 0 20 53 1 0 0 0 0 21 29 2 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 30 2 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 32 2 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 40 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > 68784712 > 1.2 > 10 33 24 50 46 58 23 48 12 66 47 39 36 56 52 28 65 41 60 42 31 38 43 20 4 55 45 51 16 34 61 29 53 7 64 19 22 49 1 32 25 30 37 35 59 13 27 17 63 8 9 15 57 21 40 6 2 26 18 67 11 5 62 14 54 3 44 > 41 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.28 27 0.28 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.08 35 0.28 37 0.28 38 0.28 39 0.28 4 -0.36 5 -0.36 52 0.4 53 0.15 54 0.15 6 -0.81 63 0.15 64 0.15 65 0.15 7 -0.87 8 -0.84 9 -0.62 > 13.4 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 5 acceptor 1 6 cation 1 7 donor 4 7 9 10 18 cation 6 1 8 23 24 26 27 rings 6 17 20 21 28 29 31 rings 6 22 25 30 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041992480000000A > 155.0071 > 71.089 > 10622 236 17416132676390089122 10677351 27 16845859009877371391 11135926 11 18058471922740205618 11456790 92 7853578985305126076 11475781 23 17676488332696173395 11973864 48 18264224667660401715 13627175 4 15697996349827225415 15183329 4 17846786225772281387 15684393 108 18060138765272537911 1577012 14 17845947246807706259 17134984 74 17775005717164965978 19304671 126 18261949640262262365 21033648 29 16588030087146303697 23522609 53 17129896930589907305 24771293 8 17313098666396758333 3103668 31 17411057653392911806 3178227 256 8790610261228590904 3918712 181 18040702672021525529 44880568 143 18260546702491148973 4756326 101 18336814408082942064 5470011 282 18343582958771275327 5937810 71 18407759232182297057 6058803 2 17128773144286976584 > 768.93 29.72 4.79 3.07 39.28 0.91 -0.53 16.61 22.72 -5.85 3.64 2.54 -0.36 7.97 > 1635.117 > 427.2 > 2 5 10 $$$$