22501049 -OEChem-05072405213D 42 44 0 0 0 0 0 0 0999 V2000 1.3270 1.1533 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 -0.5168 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -1.9194 0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 0.0218 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -1.2082 -0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -1.1940 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -2.3461 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 0.2587 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 0.0249 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 0.5149 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.1869 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5526 0.6904 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 -0.7664 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 1.6323 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -0.9305 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 1.4683 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -3.7518 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 1.6499 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -0.3519 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 2.4305 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 0.4285 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 1.8197 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2144 0.7892 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1168 -0.0841 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7867 1.6002 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9865 -0.1304 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 -1.6449 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 2.6362 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -1.9427 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 2.3474 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -4.4307 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -3.9202 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -3.9552 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 2.2128 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 -1.4328 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 0.8722 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 3.5140 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5619 -0.0466 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3904 2.4273 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9467 1.6368 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4252 -0.9427 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5611 0.0506 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 23 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 22501049 > 0.8 > 1 15 18 21 16 13 6 3 5 11 9 17 2 22 8 14 7 10 23 19 20 24 4 25 12 > 37 1 -0.57 10 -0.14 11 0.1 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.29 24 -0.3 27 0.15 28 0.15 29 0.15 3 -0.51 30 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.15 41 0.15 42 0.15 5 -0.49 6 0.45 7 0.39 8 0.12 9 0.63 > 5.2 > 8 1 1 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 5 2 3 6 7 9 rings 6 10 11 13 14 15 16 rings 6 8 18 19 20 21 22 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 015756B900000001 > 87.1892 > 40.598 > 10 15 18040999561302545481 10411042 1 17834674899641358606 10595046 47 18342171142754134751 106641 1 16950567713449504061 10835480 77 18262230011891327325 11724838 91 18260267477744719015 11796584 16 13398621771266319124 12107183 9 17477204929959325625 12236239 1 18060697299155222278 12730499 353 18408608032660132570 12788726 201 17203331044846284497 13073987 5 17749948848200818321 13631057 29 18128528452908161591 13955234 65 18263922146684446738 14251764 18 17988923388799120541 14341114 176 18410578345218528975 14461889 52 17967822664933976771 14790565 3 18410011074491519868 14849402 71 18339644567522909753 14933364 13 18411419522510060149 15475509 35 16226878940405442738 16993438 75 18117280465566566707 17980427 23 17459191944077820534 18335252 98 18408889551636250451 18608769 82 18336548313420378491 19427546 62 18408886260921324078 19611394 137 17968671530976252977 20157964 124 18413389826515620558 20281389 69 18261107465478112748 21033648 29 18269263737818263728 21267235 1 18339647715643669318 21521721 280 18342458179228411736 21623969 137 18334021583964832963 220451 1 17489582351739494815 22224240 67 18259983794922872019 23522609 53 17703523125312456993 23559900 14 18339350972580454345 239999 70 18200314312638643262 28498 318 9655582903003919105 335352 9 18410855461410180278 34797466 226 18059861644558838996 3545911 37 18409166597752332685 38695281 34 18131068242942295830 4073 2 18114185267203258338 4093350 32 17346323660945129750 4340502 62 17530683199369638474 437815 12 9943809984673323203 5104073 3 18116715115200251473 5385378 56 18410291385336836586 54076057 127 18202293472128438775 5758199 1 18341895207530874929 59682541 35 18187933915236843953 59682541 52 16916802760139450908 > 468.12 20.39 2.62 0.76 17.67 1.95 0.11 -10.51 4.44 -3.31 -0.03 1 -0.05 0.23 > 1010.08 > 255.7 > 2 5 10 $$$$