54690725 -OEChem-04232420483D 41 43 0 0 0 0 0 0 0999 V2000 -0.2926 2.8108 0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -1.8319 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -1.1737 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -2.5467 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -0.1194 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.4802 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 1.2050 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.9405 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 1.4751 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.6531 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -3.1115 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -3.4158 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -0.3819 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 2.2238 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 0.4945 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 0.6441 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 1.9459 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -0.4892 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 1.3308 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -0.6364 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 1.1837 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 0.2001 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -2.6452 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -0.0664 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 1.6262 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 -4.0936 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 -2.4562 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 -3.2494 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -4.3961 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -2.9611 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -3.6075 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 -1.3571 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 3.2570 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 0.4234 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 2.7485 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -1.1484 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 2.1105 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 2.9224 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 -1.4022 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 1.8365 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.0860 -2.1484 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 5 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 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 > 54690725 > 0.6 > 1 7 6 5 8 3 4 9 2 > 30 1 -0.53 10 0.28 13 -0.15 14 -0.15 15 -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 3 -0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 0.3 40 0.15 41 0.15 5 0.12 6 -0.12 7 0.03 8 0.62 9 0.05 > 3 > 6 1 1 donor 1 2 acceptor 3 4 11 12 hydrophobe 6 15 18 19 20 21 22 rings 6 3 5 6 7 8 9 rings 6 5 7 13 14 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034283A500000001 > 68.8382 > 30.469 > 10759866 29 18113334180762759562 10764073 3 15542706695375142851 107951 10 18187654595485194883 11370993 70 18412547574474918158 11578080 2 17557987521988227816 11640471 11 17749398091380066660 12236239 1 17895186693493861968 12363563 72 16702028569326884088 12714826 92 18127141976781212226 12788726 201 18059298643482944200 13140716 1 17905870824058601649 13149001 5 18199455722594989465 13583140 156 16877950420758824449 13941206 138 18188213104352664115 14115302 16 18410008836628669368 14251757 5 18191031298841654443 14420673 8 9581317472633707724 14790565 3 18268998583628100457 15163728 17 17606393251308749877 15475509 35 12821855415261011997 16752209 62 18340759381986207891 16945 1 18266721645343606977 19591789 44 18338793533133007075 19862831 5 18410292497522343448 19868273 293 18408887356121595208 200 152 15051733067005276436 20511986 3 18260816104467504776 20600515 1 18126255697358208944 20602899 9 17989211434237381395 20645476 183 18114177532045934899 20775438 99 16835395137983141111 20871999 31 18338236075825455364 21069387 34 15697720401645105916 21524375 3 18337101268441511275 21781051 124 18335704962111036923 22182313 1 18055910150234963664 22849339 104 18340222872084245406 22907989 373 18267884940987545845 2334 1 17472961279048557569 23366157 5 17685209478993065203 23402539 116 18272081656859862012 23493267 7 18113054926500185171 23557571 272 18198896105889306280 23559900 14 18272086120048294488 25265897 201 17830781742981540060 2748010 2 17691105451098438345 3084891 72 18271519797611440331 3759504 43 18040154011433996851 4058900 60 18042965355866926913 474 4 17676206836260470016 559249 180 18336825291471618242 59755656 215 18272643546647224319 633830 44 16588027939741756728 81228 2 17977922899026734627 9709674 26 18057311993142876856 > 436.03 8.45 3.22 1.33 5.41 2.31 0.12 -2.78 3.78 -2.88 -0.09 0.77 0.07 -0.14 > 948.576 > 237.1 > 2 5 10 $$$$