68984566 -OEChem-04262401483D 62 64 0 0 0 0 0 0 0999 V2000 -3.8523 -1.2095 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 0.0129 0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 3.5571 0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -1.7781 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.1539 -1.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 1.9763 -0.7488 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 1.9230 -0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -2.3173 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -3.0912 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -3.2181 -1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 -0.0277 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 -4.2799 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -2.4749 -3.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 0.5663 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 1.7707 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 0.5828 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 2.3812 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 1.7873 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 2.3854 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 2.9553 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 2.8881 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 3.9172 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -0.2503 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 0.6222 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 -1.4129 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 0.7017 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 0.1061 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -2.2190 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 -0.7000 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 -1.8624 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -1.8940 1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -1.5524 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 -1.9906 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 -2.4133 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -3.4264 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -3.6126 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -4.0716 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -5.0820 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -3.9842 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -4.6972 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 -2.0531 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -3.1602 -3.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 -1.6611 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 0.0990 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 3.3194 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9421 2.3175 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 2.6420 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 3.8584 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 4.8385 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 2.2173 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6062 0.1080 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9513 1.6825 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 0.7642 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 1.0062 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -3.1320 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7410 -0.4234 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -2.4911 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -2.9238 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -1.2155 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 -1.6564 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -2.2096 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -0.5270 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 5 24 2 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 25 28 2 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 68984566 > 1.2 > 1 49 19 50 47 46 29 11 4 58 62 7 60 67 35 20 72 48 22 71 61 51 34 26 52 76 53 65 32 80 25 81 77 57 64 45 40 9 78 24 55 42 66 73 37 31 30 2 68 36 69 39 23 17 75 82 79 70 59 44 56 13 6 54 63 5 18 3 74 41 8 27 21 15 10 38 33 16 12 14 28 43 > 36 1 -0.36 11 0.08 14 -0.15 15 0.05 16 0.08 17 -0.15 18 -0.15 19 0.43 2 -0.36 20 0.05 21 0.48 22 -0.01 23 0.09 24 0.54 25 0.08 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 0.28 4 -0.36 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.73 8 0.28 > 12 > 10 1 1 acceptor 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 6 19 20 22 rings 6 11 14 15 16 17 18 rings 6 23 25 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041C9EF600000001 > 88.4872 > 50.752 > 10622 236 18127677447597229879 1100329 8 18408608084521201355 12166972 35 17313674758991919652 12174731 88 18263634074801174722 14279260 333 17970622996828991954 14394314 77 18410296865451934033 14705955 166 16629966495247768417 15001296 14 18336267932911183188 15250474 111 18340486780417394164 15297060 5 17988646259285354858 15728490 51 18410855469852505972 16110190 28 18341894077980804258 16728300 4 18190180088321565657 19319366 153 17967818219390053083 20028762 73 18336548197287781114 20554085 129 16629973119026009969 20764821 26 16895678160287207302 21033648 29 15482397456479755545 21133410 171 16837926161677989022 3383291 50 18060140972986260519 3680242 22 18408896126255085009 3882209 13 17271132613719413423 463206 1 18335425689798155032 5085150 59 18200590277451725293 5104073 3 18058742441039364953 9896288 288 17907862795330813952 > 619.24 14.43 5.13 1.74 8.53 0.03 -1.03 -5.59 4.63 -2.6 -0.06 -0.92 -1.29 -3.45 > 1308.412 > 348.8 > 2 5 10 $$$$