54687410 -OEChem-05102418183D 41 43 0 0 0 0 0 0 0999 V2000 -0.3553 -2.9519 -0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 1.4762 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.1200 -0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 0.1982 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -0.7417 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 2.5369 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 -1.1675 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 0.7105 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -1.6057 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -1.1002 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 3.2311 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 0.6266 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 -2.0709 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -0.6631 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 3.1924 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -0.2813 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 -1.6309 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 0.2153 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -1.1354 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6215 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -0.7293 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 0.1491 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 2.6468 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 3.0468 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -0.6552 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -2.1752 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 4.2795 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 2.8054 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 1.6619 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 -3.1362 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 3.7826 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 3.6125 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 2.1712 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 0.0666 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 -2.3444 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 0.5919 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -1.8284 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -3.1525 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 1.3054 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 -1.0988 2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 0.4649 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 38 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 54687410 > 0.6 > 1 25 21 26 16 17 18 15 12 7 13 27 19 24 11 22 9 8 2 10 20 14 5 23 3 6 4 > 30 1 -0.53 10 0.28 12 -0.15 13 -0.15 14 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.48 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 0.12 40 0.15 41 0.15 5 -0.12 6 0.3 7 0.03 8 0.62 9 0.05 > 4 > 6 1 1 donor 1 15 hydrophobe 1 2 acceptor 6 14 18 19 20 21 22 rings 6 3 4 5 7 8 9 rings 6 4 7 12 13 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034276B200000001 > 58.2197 > 30.469 > 10319926 262 18267578019068383482 10366900 7 18130496483561978696 11132069 177 18342461447624703191 11595378 159 18333448725152561906 11646440 116 18341908381192591321 12156800 1 15191400777902761232 12236239 1 17530971289197267598 12596602 18 17821446880940597240 12633257 1 18272361014475380618 12788726 201 18335151889869954064 13140716 1 18265618877608595255 13726171 33 18343309150132607552 13764800 53 18200585891973331916 13965767 371 17611189252257208556 14081887 123 18340202999111667587 14178342 30 18119256064458940493 14223421 5 18198349446261580591 14341114 176 18335419041874420642 14341114 328 18114181969105724394 14420673 8 17758104909682500570 14787075 74 18114746069846656442 15163728 17 12534536439590471803 15295992 7 17486478318417955858 15375462 189 17749670791670142902 16945 1 18190760656241462887 17980427 23 17559677433406968199 19862831 5 10735881677022380478 200 152 15502367929113557006 20510252 161 18341055120538908229 20600515 1 18336276750384096895 20715895 44 17971183738915664725 21033648 29 17346883359835466755 21069387 34 14779274085309924918 2297311 6 18341629117654513534 23366157 5 17610349616331383581 23402539 116 18341609356473503071 23419403 2 16624004067402956871 23557571 272 18341909458295679830 23559900 14 18268160764088099086 2748010 2 17613734617559351927 3027735 51 11819813168986924380 350125 39 18196381316554054758 3797600 57 18410293640474157248 392239 28 18412261765881597536 394222 165 17243892200113513516 4072396 5 18259983747957988463 4340502 62 17903917752211717813 474 4 14117805716918359014 633830 44 14979952584399620430 69474 34 18271523208095262737 7097593 13 17607792912457464794 81228 2 18120119215873491013 90316 7 17532371967778537236 9981440 41 17626916739341574842 > 436.03 8.43 3.07 1.41 4.39 2.12 0.13 -1.72 3.5 -2.43 0.52 1.04 0.17 0.18 > 944.643 > 237.4 > 2 5 10 $$$$