4498838 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 35 8 8 8 8 8 8 8 8 7 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 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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 20 21 21 22 23 23 23 25 26 26 27 29 30 30 31 32 33 33 34 34 35 35 36 37 37 37 38 38 38 39 39 39 40 40 40 32 21 24 16 37 17 38 18 39 22 40 24 28 29 13 29 47 12 28 52 31 15 41 42 19 20 24 28 43 44 17 18 19 20 45 46 22 26 25 25 27 31 48 27 49 50 30 32 33 51 34 35 53 36 54 36 55 56 57 58 59 60 61 62 63 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 -1 11 31 23 51 3 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 -11.2437 4.3171 10.4689 9.0476 9.1342 3.2282 4.2806 -4.1041 -8.3681 -8.1571 -3.3842 -2.0777 -6.8383 6.3574 -5.748 9.1191 8.4064 8.4508 7.0255 7.07 2.9666 2.4201 0.1971 4.8875 1.0353 2.1284 0.7437 -4.3416 -8.823 -10.1683 -1.2656 -11.3154 -10.262 -12.5561 -11.5026 -12.6497 11.2873 8.2456 8.375 3.613 -6.7156 -6.7735 -5.8642 -5.8453 6.4215 6.5123 -8.6075 0.6166 2.5475 0.1153 -1.6318 -3.6216 -9.3778 -13.4612 -11.5756 -13.6156 11.1195 12.3339 11.0872 8.9182 7.7734 7.5208 7.6488 7.912 9.0774 4.2544 4.1775 2.7325 2.8433 -0.5421 0.7013 2.9388 -1.6852 -2.3771 1.0864 1.022 1.6838 0.1294 -0.5625 -0.3133 0.5182 0.478 -0.2469 0.6284 1.7574 -0.5756 1.6822 -0.6508 -0.6685 -1.5899 -0.91 0.3976 -1.7105 0.1322 0.0114 0.1566 0.7544 0.2182 -1.0366 1.0107 -1.1256 0.4596 -1.6767 -0.8841 0.4124 4.0444 -2.875 -3.6361 1.5969 0.3283 -1.3231 -0.0862 2.5286 -1.5692 -0.6377 -2.4303 0.8515 0.648 -1.7855 -1.2702 -1.7566 1.0611 -2.7225 -1.3133 -0.6125 0.5127 1.1193 4.8986 3.8621 4.3266 -2.757 -3.2244 -3.6539 -4.1441 -3.4952 -4.259 -0.1631 -0.4422 -0.3176 0.4863 -0.7589 1.3388 1.2254 -1.9472 0.6971 -1.0117 -0.4145 -0.659 -1.4345 0.2249 -0.6969 -0.1393 0.2649 -0.3617 0.4471 -0.1796 -0.3179 0.5754 -0.0833 0.4191 0.6928 -1.0937 -0.9766 -1.1086 0.0356 0.3667 0.0413 0.3243 0.7292 0.6445 1.0494 1.0072 0.8134 0.8972 -0.964 0.7898 -1.2835 -2.5115 -0.8756 0.3841 0.756 -0.3241 -1.5026 1.3923 -1.7922 -1.5936 0.7685 0.274 0.7734 0.6172 1.3332 1.2569 1.159 0.5133 1.6247 1.0274 1.8686 0.1259 -1.7755 -0.0347 -1.2791 1.5151 -0.1374 0.6036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044A59600000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.6169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.068 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 14056721244931523983 11410812 94 12396567531016844207 11966995 178 18334294254543559514 12089408 11 17704065218550929751 12144603 126 18202280295452942191 12559415 86 17703238325656492909 12664476 115 14189574122782925763 131240 100 18410295839555117385 13740195 50 18408606977031484105 15061470 23 18273213088848086057 15145343 6 17846493785564488842 15219723 13 17458618979231310762 15247644 1 12829206663873172905 15326923 82 9295285050121119514 15510794 2 18409736149493117695 15706992 2 18410858784443691061 15840311 113 18409732868090293388 16728433 110 18409448090568509989 19315958 150 18131355193981190655 20501277 279 18187363234178908393 21102433 48 12829205590542707985 232437 2 17894914019058231791 3092352 35 15430032146518806144 3986486 107 12319738056376620199 3991529 128 17313107480218289068 4173938 188 18040999579531980515 59521270 166 9439411216956005051 9663363 56 11527947855371771958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 767.23 58.78 2.94 1.17 107.9 0.79 0.17 19.78 -11.95 -5.93 -0.9 0.81 -0.06 3.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1616.048 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 439.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 8 40 50 29 18 64 37 31 43 39 45 5 36 58 4 28 26 46 60 34 62 35 19 61 54 30 1 52 48 65 56 14 41 25 63 53 10 38 42 16 33 49 15 12 24 27 32 57 23 7 59 17 47 44 55 2 51 6 3 20 11 21 13 22 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 52 1 -0.11 10 -0.73 11 -0.37 12 -0.51 13 0.3 14 0.09 15 0.06 16 0.08 17 0.08 18 0.08 19 -0.15 2 -0.23 20 -0.15 21 0.08 22 0.08 23 0.09 24 0.63 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.54 3 -0.36 30 0.09 31 0.3 32 0.11 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.28 39 0.28 4 -0.36 40 0.28 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.06 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 hydrophobe 1 10 donor 1 11 donor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 14 16 17 18 19 20 rings 6 21 22 23 25 26 27 rings 6 30 32 33 34 35 36 rings 40 0 0 0 1 0 1 0 1 4