67645931 -OEChem-03282413013D 52 53 0 0 0 0 0 0 0999 V2000 -2.3894 -2.1625 -0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 2.9763 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -1.6083 -0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 1.1812 -0.8958 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -3.0065 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 1.8903 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.5718 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 0.7245 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 -1.5947 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 1.8908 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 -3.9424 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 2.6767 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 0.0613 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 1.4009 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -0.9826 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 1.7934 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -5.3484 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 2.6449 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -0.2995 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 2.3853 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -6.2721 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 3.4574 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 0.6826 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 2.0234 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -2.9535 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -3.4253 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 2.3172 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 0.8563 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.0288 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -1.1678 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 2.9295 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 1.4299 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -4.0094 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -3.5357 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 2.2535 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 3.7156 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -2.4988 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 0.7241 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -5.7686 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -5.3031 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 1.6093 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 3.0453 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 -1.3387 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 3.4381 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -6.3652 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -7.2714 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -5.8962 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 3.0649 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 3.4197 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 4.5064 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 0.4013 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6321 2.7877 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 67645931 > 1 > 1 20 24 13 27 16 12 61 34 15 45 36 44 7 60 56 38 17 53 29 3 62 25 49 19 32 4 35 64 40 57 9 30 14 59 51 66 22 55 21 48 50 46 58 65 23 47 10 28 37 6 43 8 11 39 31 18 63 42 26 2 54 33 5 52 41 > 22 1 -0.57 10 0.37 13 0.09 14 0.09 15 0.47 16 0.47 19 -0.15 2 -0.57 20 -0.15 23 -0.15 24 -0.15 3 -0.87 37 0.4 38 0.4 4 -0.87 43 0.15 44 0.15 51 0.15 52 0.15 7 0.11 8 0.11 9 0.37 > 10 > 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 13 14 19 20 23 24 rings 6 7 8 13 14 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 040831EB00000001 > 54.2815 > 50.769 > 10074138 170 17980183512176569536 1100329 8 17403465074156681433 12403259 226 17829614955043924453 12788726 201 17179136604920112070 13140716 1 18410577301109167222 13540713 4 18042687192231322229 13540713 5 18059003987768222445 138480 1 18050570642771811966 13955234 65 18338806589401044426 14790565 3 18267591388858957716 14866123 147 17978788240479746546 15042514 8 17616812575712573118 15878777 1 9210755476545737942 15927050 60 18342178890274367463 16719943 64 18267864072400850336 20600515 1 17048518505995599500 20642791 35 18270974435828710286 21120745 212 17038961001213699452 23366157 5 18262812760783626885 23559900 14 18122342368070773419 249999 5 18340771433870350480 283562 15 18197490947113873431 335352 9 17615415758196237445 43471831 8 18410857689237359180 5104073 3 18196392351000168241 5265222 85 18124043575017061844 5385378 56 18341342114707311305 58807428 26 18411699932640797548 59554788 62 18259701203460575237 79837 15 18122065570366611602 9981440 41 18336832012398740995 > 472.21 10.75 7.5 0.95 4.4 15.18 -0.08 -14.21 -4.01 11.94 -2.88 0.31 0.31 0.16 > 970.837 > 271.2 > 2 5 10 $$$$