46889690 -OEChem-04252401533D 66 69 0 1 0 0 0 0 0999 V2000 -0.9123 1.6804 2.0313 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -1.5700 -2.8035 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 0.6008 -2.9223 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -0.3958 -1.7721 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 1.7700 3.1236 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 2.0840 2.6279 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 3.0800 1.4771 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1272 0.7601 -1.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -2.3066 1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 -0.1420 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -1.5365 -0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -1.7802 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7492 1.0317 -0.2289 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0109 -0.1998 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 1.2171 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8007 -1.0903 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -2.5803 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -0.4871 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -1.4201 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -2.1297 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 0.5280 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -1.1249 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.1947 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -3.8035 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -3.1033 2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 -2.0661 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -0.3299 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -1.4558 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 1.2399 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -1.3118 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.7247 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -0.4012 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 0.6890 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 1.9696 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.5072 -1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -0.4384 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 1.8909 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 2.9667 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.5043 -2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 3.2341 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3059 1.9084 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0221 0.0755 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9472 -0.7099 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 1.6762 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 1.8339 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -1.7214 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5824 -1.7297 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 1.5642 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -4.3304 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -4.5208 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -3.6216 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -4.0025 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -3.3715 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -2.3777 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9109 1.5476 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -3.1150 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -0.2865 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -2.2940 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.1835 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -1.1134 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -0.4652 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 1.5115 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 0.9633 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 3.5464 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 2.7148 -3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 4.0107 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 55 1 0 0 0 0 9 20 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 32 2 0 0 0 0 28 58 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 62 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 35 63 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > 46889690 > 1 > 1 47 42 57 24 52 61 68 23 59 44 54 33 60 53 43 56 36 30 70 39 9 71 65 58 40 50 34 35 8 64 3 67 28 46 69 48 17 63 27 66 32 16 25 4 20 12 13 49 6 41 45 55 18 10 31 29 2 21 22 11 15 62 38 26 5 37 51 14 7 19 > 45 1 -0.18 10 -0.84 11 -0.48 12 -0.62 13 0.28 15 0.37 16 0.37 17 0.2 18 0.41 19 -0.14 2 -0.34 20 0.57 21 -0.15 22 0.12 26 0.16 27 -0.15 28 -0.15 3 -0.34 30 0.3 31 -0.14 32 -0.14 33 -0.15 34 0.18 35 -0.15 36 1.16 37 1.16 38 -0.15 39 -0.15 4 -0.34 40 -0.15 48 0.15 5 -0.34 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.34 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.34 8 -0.68 9 -0.57 > 9 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 12 18 cation 3 17 24 25 hydrophobe 5 10 13 14 15 16 rings 6 12 18 21 22 23 26 rings 6 19 27 28 31 32 33 rings 6 29 34 35 38 39 40 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7ADA00000001 > 149.9346 > 45.671 > 10006869 2 18337376146285327203 10165383 225 18409730669130133006 10581848 31 18187644674749084165 10816530 90 17968097551114532477 10864689 126 18410013221569148323 11093857 51 18260556632223643510 11112241 14 17343200116051713953 11513181 2 17839466931695963606 11828532 37 18340780328690085822 12107698 1 17203334377540562344 12128747 34 18201147785723995281 12156800 1 11970441125971246504 12422481 6 18189310486029719249 12788726 201 17312820442177800452 13617811 41 18113617880886431909 13782708 43 13542452182189422789 14020679 6 17386007317084389443 14040222 383 17531535377966012427 14114211 68 18041011609076577458 14170010 4 18408318887852811589 14955137 171 18130513011107784759 15001296 14 17750243671487895412 15183329 4 11743842478176306779 15264996 19 17912948105155305224 15297060 5 18188227467340116350 15324884 4 18052837015879583426 15439362 3 17753629127814384932 15840311 113 18060420236017545609 16728300 4 13468741879913766564 17492 54 17604165791042893468 19309040 13 17129007567623587296 19315092 285 15503477254388021680 20642791 178 17970349432695710453 20642791 35 18413106173568413379 21033648 29 18269551805137179002 21792934 111 18042667426711957547 22121540 332 18195220266972725509 221357 26 17917437488814458374 23559900 14 18341338867679971413 24771293 8 18265602359417744761 24771750 20 17607268703235394773 2818148 4 17840599097801763794 3411729 13 18342166796062628249 394071 54 18343015614697026057 4093350 32 17418093234597311813 5265222 85 17186450577649008620 57527306 92 17240491329730239076 > 754.73 15.98 3.7 2.43 29.12 0.45 0.28 -1.14 -3.39 -2.44 0.68 -4.67 -1.07 1.57 > 1635.755 > 419.4 > 2 5 10 $$$$