56642897 -OEChem-05052410203D 46 48 0 1 0 0 0 0 0999 V2000 -5.8896 -1.1273 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 1.6294 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.9841 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -0.2556 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 0.1822 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.7845 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8413 1.4410 0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2133 -0.2497 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 1.2782 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 1.2006 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 -0.2852 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 0.1558 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -0.0107 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -2.2653 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -0.8177 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -0.2157 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 -0.9865 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 1.2146 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -0.4008 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 1.8341 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 1.0674 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3249 -1.6203 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 2.3997 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -0.4918 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -0.6442 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 1.6441 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.8218 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 1.7625 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 1.4324 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3646 -0.7757 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 0.9869 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 0.2316 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -0.9093 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -0.1258 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 0.8456 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -2.5250 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -2.8461 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -2.5941 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 0.7333 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -1.8870 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -2.0542 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 1.8178 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 2.8999 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -2.3144 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 -0.8041 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2587 -2.1689 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 56642897 > 0.6 > 1 55 56 30 46 43 29 60 10 54 31 41 59 2 38 45 57 36 17 44 3 40 39 49 9 50 42 25 4 12 37 61 11 51 47 48 53 33 13 6 28 58 8 26 27 5 22 7 52 15 23 35 21 32 19 18 20 34 24 16 14 > 19 1 -0.36 10 0.06 11 0.33 15 -0.05 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 0.54 22 0.28 3 -0.49 39 0.4 4 -0.46 40 0.15 41 0.15 42 0.15 43 0.15 6 0.06 > 3.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 5 12 13 hydrophobe 6 16 17 18 19 20 21 rings 7 5 6 7 8 9 10 11 rings > 22 > 0 > 2 > 2 > 0 > 0 > 1 > 3 > 03604D5100000001 > 88.8935 > 35.525 > 10595046 47 18409731772372206285 10912923 1 17749108894057315289 11646440 116 17632578275079157824 12107183 9 17688870839342997347 12166972 35 18408890650246135740 12236239 1 18040433295628986228 12403259 415 17703790327289604369 12596602 18 17748826345196590017 12616971 3 17676202476689290607 12730499 353 17489874847307076326 12916748 109 18343587351652160238 13073987 5 18342175531583054826 13167823 11 18409728430961840727 13533116 47 18261109660122219546 13914758 101 16660631931277235837 14251764 18 18186800301320797760 14341114 176 18343305859548405991 14528608 73 18410577301050891837 15183329 4 18408885122939438157 15196674 1 18412263922002678285 17349148 13 17386011663174268535 17844677 252 18341337751199574593 18222031 100 16805044016618768287 19489759 90 17894346683948144633 20645477 56 17561074821858301981 20645477 70 15913338974707501270 21033648 29 17489293179511431529 21267235 1 18412833486290034070 220451 1 16660368069370802499 23081809 10 17603308150450782437 23557571 272 18130802156706305693 23559900 14 18271246015169518438 239999 70 17917716803580719164 29717793 49 13045936889496443418 300161 21 16988553615617476454 3004659 81 18334577923858090332 34797466 226 17845947332359106589 3545911 37 18060137652448441166 4073 2 18186807997296011979 4214541 1 18412263917828854893 5104073 3 18342460288226146387 542803 24 17967255295168803613 > 431.05 16.69 1.8 1.18 14.51 0.04 0.25 0.81 1.89 0.91 -0.02 -1.85 -0.01 -0.03 > 925.096 > 244.9 > 2 5 10 $$$$