8785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 4 10 10 4 5 6 12 13 7 14 8 15 9 16 9 17 18 11 19 20 21 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 1.5574 3.4346 -0.709 0.7197 -1.377 -1.3771 -2.713 -2.7132 -3.381 2.9026 3.6559 0.9304 0.9306 -0.8669 -0.8673 -3.233 -3.2334 -4.4211 3.4095 3.4111 4.7303 0.0001 -0.0001 -0.0002 -0.0002 1.2079 -1.2082 1.2081 -1.2079 0.0003 0.0002 0.0001 0.8849 -0.8856 2.1556 -2.1561 2.1487 -2.1483 0.0004 0.8983 -0.8993 0.0012 -0.3281 1.0184 0.3928 0.8212 0.1924 0.1922 -0.2084 -0.2088 -0.4091 -0.0835 -1.3791 1.4348 1.4344 0.3432 0.3428 -0.365 -0.3656 -0.7215 -1.9509 -1.9498 -1.1742 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000225100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.7463 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18339375127238988028 12897270 3 18413388743508518278 12932764 1 18411141333409859730 13024252 1 17530966891240160651 13296908 3 17489870436137935262 14144814 61 18040715865991084568 14325111 11 18408882910556189234 15775835 57 17530687597458100540 18186145 218 17988646263680087312 20201158 50 17775004583018929454 20279233 1 17775845718325859462 20281407 28 17918277579494945102 20645476 183 17967537903758989055 20645477 70 16128658496784936804 21061003 4 16988571233441384499 22485316 2 15913323593796571975 23402539 116 18340753880244059909 23559900 14 18201434749668156234 3248919 1 17530684312108812450 369184 2 14045742621138023027 528716 315 18335145310164523335 57812782 119 17989484117447321804 77492 1 17676199165343319408 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 6.62 1.16 0.97 4.43 0 0.09 0 1.55 -1.11 0.02 0.83 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 437.299 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 124.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.43 10 0.66 11 0.06 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 3 -0.14 4 0.42 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 6 3 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 1