60188483 -OEChem-05032419313D 62 65 0 1 0 0 0 0 0999 V2000 2.7225 2.7489 0.8926 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -0.3826 -2.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 2.3819 1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 3.5774 1.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -0.6376 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 -1.1820 -2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 1.4377 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 1.3366 0.1777 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8176 0.1730 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -0.9834 0.8836 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 0.5228 -2.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0601 1.5191 -0.8873 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2735 -0.5393 -1.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0542 0.2950 -0.2692 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0894 0.0010 -2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 1.0383 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -1.3095 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -0.4893 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 1.3273 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -0.4358 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 3.5170 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -0.1128 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 0.7261 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -1.7585 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -0.7169 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -3.2543 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 0.0772 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -2.1063 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -3.8047 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4961 -0.5180 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 -2.7018 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 -1.9077 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3964 2.1610 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 1.0211 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 2.5337 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -1.2630 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 0.7605 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 0.6165 -3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -1.0438 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -1.8849 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -1.9965 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 1.9960 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 4.4216 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 2.8648 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 3.8125 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 0.9783 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 -0.8069 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -0.8960 -3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -1.4242 2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -1.5383 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -3.7831 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 -3.4649 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -2.7429 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -3.3695 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -3.6036 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -4.8890 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4175 0.0304 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -3.7836 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5621 -2.3726 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1368 1.9487 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7915 2.0026 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1518 3.2256 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 27 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 60188483 > 1 > 2 28 10 17 15 26 25 20 7 12 13 14 27 16 19 18 21 29 9 24 5 8 11 23 22 4 6 1 3 > 37 1 1.33 10 -0.73 12 0.49 14 0.42 15 0.3 16 -0.03 17 0.28 18 0.57 19 -0.15 2 -0.68 20 0.62 21 0.11 22 -0.01 23 -0.15 24 0.3 25 0.03 27 0.08 28 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.65 42 0.15 46 0.15 47 0.37 48 0.4 5 -0.57 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.36 8 -0.85 9 -0.47 > 8.8 > 13 1 10 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 11 12 13 14 rings 5 9 11 12 15 16 rings 6 25 27 28 30 31 32 rings 6 9 16 19 20 22 23 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396674300000002 > 91.9938 > 66.491 > 10319926 262 18201163139830787647 12107183 9 18263926540941964153 12166972 35 17822293436164471538 12422481 6 17489293166847990690 12633257 1 17988914600478647886 13073987 5 18335705000849878905 13150687 139 15792598373489578806 13533116 47 18261392286318431619 13583140 156 18265032795589344725 13782708 43 18113898265025611059 15475509 35 18260829332049314202 19438510 23 12319153128400967806 1979834 28 17060345106224435894 20505436 4 17843120574612708492 20775530 9 16807552990605679122 21033648 29 16773233972964555905 21344244 78 17703790314447044024 21421861 104 18200876274400802804 21792934 111 16988574455563662059 21792938 703 16516258477600436867 23522609 53 17533529805442222229 23559900 14 17702964547160547503 25222932 49 18051410970087203395 2838139 119 11312049967901988602 32027 91 18115007633176096083 3411729 13 18198345254859257420 3886686 26 17261316895155412706 463206 1 17530687619044252931 484985 159 17396123652825209450 5104073 3 18270973427033732841 57816373 69 18408035208841187615 86090 222 17676480636363407954 > 632.82 15.43 3.75 2.22 16.77 0.16 -1.3 10.15 6.78 -4.72 1.96 -2.9 0.23 -0.9 > 1346.364 > 355.9 > 2 5 10 $$$$