11341443 -OEChem-04252405163D 72 75 0 1 0 0 0 0 0999 V2000 4.1258 -0.0989 0.9665 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -1.6814 -1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -3.3914 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -0.4844 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -1.7663 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 -3.7342 -0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.8332 2.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 4.2260 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 4.2618 -2.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 0.7268 4.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -2.1393 -0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -0.7161 -2.0491 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8708 -2.9237 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4467 -2.4445 -2.1753 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4479 -2.3180 -0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7394 -1.3458 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.2678 0.7289 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2050 0.0657 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 0.2999 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -1.0213 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -2.6525 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 1.0406 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 1.5040 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 0.5820 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 2.2392 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 2.4704 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 -1.6384 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 1.1802 2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2024 -0.4720 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 1.8505 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5433 0.9466 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -2.1654 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 3.7201 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.4537 3.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 5.4577 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -0.5968 4.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -3.9551 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -3.1277 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -0.6261 -3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -1.7861 -3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -1.6642 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -0.3205 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -1.9536 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -3.6558 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6829 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 3.0209 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -2.4215 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -1.4133 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -2.0335 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 1.4232 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.7985 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 2.1015 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 -1.3789 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -0.0743 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -0.7701 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 2.2451 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 1.6469 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 2.6526 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 1.7200 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 1.3404 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 0.0791 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -1.3720 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 -3.0868 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9214 -2.2975 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 1.5367 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 2.4517 3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 5.7284 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 5.3341 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 6.2507 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -1.0611 4.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -1.1915 3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -0.5864 3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 21 2 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 33 1 0 0 0 0 8 35 1 0 0 0 0 9 33 2 0 0 0 0 10 34 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 33 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 11341443 > 1.2 > 1 6 3 10 4 2 5 14 12 8 9 7 11 13 > 38 1 0.54 10 -0.56 11 -0.36 12 -0.49 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.26 20 0.28 21 0.78 22 0.08 23 -0.15 24 -0.08 25 -0.15 26 0.09 27 -0.08 28 -0.08 3 -0.68 32 0.28 33 0.63 34 0.56 35 0.28 36 0.28 37 0.1 38 0.1 4 -0.58 44 0.4 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.36 8 -0.43 9 -0.57 > 11.8 > 10 1 10 acceptor 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 1 9 acceptor 4 24 29 30 31 hydrophobe 6 18 19 22 23 25 26 rings 6 2 12 15 17 18 19 rings 7 2 11 12 13 14 15 16 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 00AD0E8300000001 > 133.6161 > 51.826 > 10764073 3 14690642513156449574 11578080 2 17833298340198212137 11582403 64 17101705246253406341 12058002 1 17767722642094570926 12160290 23 17988630909509899846 12422481 6 18130519620661721559 12788726 201 18335691797824816974 14955137 171 18046633570690069599 15439362 3 17764577730365688564 15484559 13 17624107444146758356 15840311 113 17843689004785923003 1813 80 18125710442732928070 20600515 1 18054791951136294174 21330990 113 17203059589601351342 27425 322 17390785570964367101 3552219 110 17984152718940571664 4058900 60 17694779623342290336 460360 51 18269265760848443502 469060 322 18335421313331728714 46939830 39 18269274733156243201 59444896 2 17621919738198264849 6086070 43 18048013458537413815 > 696.29 9.57 5.3 3.41 13.31 5.51 3.46 -0.4 1.32 -8.48 -3.32 -2.26 0.44 0.09 > 1450.235 > 405.9 > 2 5 10 $$$$