11341443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 14 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 22 23 23 24 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 35 35 35 36 36 36 4 24 27 28 12 15 15 44 20 21 32 21 22 34 33 35 33 34 36 13 14 21 16 19 14 15 37 16 38 17 39 40 18 20 41 19 22 23 42 43 25 26 45 29 30 31 26 46 33 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 11 14 15 37 1 1 14 11 16 13 38 2 1 15 2 13 3 17 2 1 17 15 20 18 41 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 4.1258 1.1356 1.27 2.5555 -3.9474 -3.7679 -0.7517 -2.7348 -1.3716 -2.1446 -2.0756 0.2594 -0.8708 -1.4467 0.4479 -0.7394 0.3127 -0.205 -0.2138 1.6535 -3.3068 -0.7097 -0.7305 5.1126 -1.2127 -1.2229 5.0088 4.1275 5.2024 4.4312 6.5433 -5.2436 -1.7544 -1.8171 -3.3393 -2.5799 -1.0171 -1.9862 -1.4606 -0.2185 -0.3961 1.5204 2.0415 0.9388 -0.7431 -1.5619 5.0208 6.0403 4.4969 5.1467 3.5917 3.6347 5.726 5.7536 4.2102 4.9897 3.4096 4.3777 6.5482 7.1244 7.0914 -5.635 -5.1704 -5.9214 -2.7362 -1.4969 -4.0955 -3.8264 -2.587 -2.8939 -1.7641 -3.4329 -0.0989 -1.6814 -3.3914 -0.4844 -1.7663 -3.7342 0.8332 4.226 4.2618 0.7268 -2.1393 -0.7161 -2.9237 -2.4445 -2.318 -1.3458 -1.2678 0.0657 0.2999 -1.0213 -2.6525 1.0406 1.504 0.582 2.2392 2.4704 -1.6384 1.1802 -0.472 1.8505 0.9466 -2.1654 3.7201 1.4537 5.4577 -0.5968 -3.9551 -3.1277 -0.6261 -1.7861 -1.6642 -0.3205 -1.9536 -3.6558 1.6829 3.0209 -2.4215 -1.4133 -2.0335 1.4232 0.7985 2.1015 -1.3789 -0.0743 -0.7701 2.2451 1.6469 2.6526 1.72 1.3404 0.0791 -1.372 -3.0868 -2.2975 1.5367 2.4517 5.7284 5.3341 6.2507 -1.0611 -1.1915 -0.5864 0.9665 -1.5213 0.0581 0.5008 0.2527 -0.9181 2.4175 -0.52 -2.3745 4.3323 -0.9273 -2.0491 -0.8883 -2.1753 -0.4207 -2.9202 0.7289 0.2002 -1.1915 1.4434 -0.567 1.0706 -1.6853 -0.4828 0.5663 -0.808 1.5995 2.3458 -1.6085 -1.0429 -0.0282 0.7117 -1.3292 3.1431 -0.9289 4.0498 -0.5947 -2.8161 -3.3236 -3.7786 1.4681 2.2766 1.8708 0.9335 -2.7583 1.2349 0.8362 1.8836 2.4821 2.6586 3.2201 2.0224 -1.2841 -2.4691 -1.9691 -1.9003 -1.3872 -0.2973 0.7482 -0.8713 0.3568 1.354 1.2971 -0.1368 2.5487 3.46 -0.1874 -1.9007 -0.9714 4.9885 3.6291 3.3643 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD0E8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.6161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.29 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1450.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 405.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 6 3 10 4 2 5 14 12 8 9 7 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 4 0 0 0 0 0 1 1