57944098 -OEChem-03282416213D 59 61 0 1 0 0 0 0 0999 V2000 6.0943 1.0244 0.2731 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 2.0888 1.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 2.7778 1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 2.0873 -0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -0.8787 1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -4.2275 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -1.9878 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -1.7606 -0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1907 -1.5030 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.0634 -2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -0.7313 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 0.7110 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 1.0701 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 0.6828 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.7619 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 1.0616 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -1.1956 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 1.7264 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 2.1057 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 1.7578 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -0.4238 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 1.7129 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -3.2090 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 0.8129 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -3.1987 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 1.1375 2.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 4.2020 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 1.1400 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -2.8403 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -3.5384 2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 0.1892 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 -2.4923 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -2.7244 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -2.1337 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -1.8515 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -0.0892 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 0.4783 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.2224 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 0.7870 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -2.2709 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 2.7408 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 2.5980 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 1.5560 3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 0.2045 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 0.9371 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 4.5904 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 4.5605 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 4.5693 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 0.2735 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 0.8233 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1176 1.6153 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -2.8600 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -3.8011 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -3.5635 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 0.2249 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 0.6822 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -0.8588 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -2.2446 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -2.4447 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 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 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 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 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 57944098 > 1 > 1 25 20 12 10 17 9 16 2 15 8 4 26 11 7 28 6 5 14 22 13 19 29 27 18 3 23 24 21 > 41 1 -0.33 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 -0.15 23 0.62 24 0.12 25 0.01 26 0.28 27 0.28 28 0.28 29 -0.15 3 -0.36 30 -0.3 31 0.23 32 -0.3 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.57 7 -0.73 8 0.44 > 8.6 > 12 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 22 24 rings 7 8 9 10 11 12 13 14 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0374282200000001 > 139.8823 > 60.924 > 10006869 2 17983022437718979525 1100329 8 17973431110101271690 11370993 70 18262513676878884645 11513181 2 18343300349111667078 12156800 1 17972072289769901726 12422481 6 18116739377549615323 12788726 201 18335697308004497154 13135754 10 18263945365672767798 13583140 156 17530693103923139880 14787075 74 18270948082136215869 15131766 46 15408356558693129232 20587220 17 17553515517327424665 20600515 1 17624449701426535315 22182313 1 17988103144218504118 23419403 2 17630041809296820505 3493558 16 17607528234834241285 350125 39 18118685654901836500 35225 105 17694267371815255755 392239 28 18412543176776481907 394222 165 17768521695026389993 4058900 60 18119250549842602676 4340502 62 18337671898208051125 4409770 3 18338231682274878399 469060 322 16370997542579403902 5104073 3 18116972547456565000 59755656 520 18336266743637687652 9981440 41 17702928280815687914 > 628.07 9.51 4.69 2.2 13.25 1.98 -0.04 -2.29 -0.19 -6.67 -2.12 -0.55 0.14 0.33 > 1324.054 > 354.4 > 2 5 10 $$$$