14852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 4 6 16 4 5 7 6 8 10 9 11 12 13 9 14 15 1 1 1 2 1 1 1 2 1 2 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 -0.1758 2.3544 -1.1954 -0.0469 -1.0841 1.213 -2.5651 0.1756 1.3242 -1.9673 -2.7177 -2.7175 -3.3464 0.2625 2.3023 2.1042 -2.4663 -0.8871 0.0514 -0.7403 1.4418 -0.1415 -0.5474 2.0405 1.249 2.075 -1.1605 -1.1605 0.2207 3.1232 1.7225 -1.8272 -0.0001 0.0002 0 0 0 -0.0001 0.0001 0 0 0 -0.8943 0.8945 0.0003 0 0 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003A0400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.8098 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 16945 1 18122625225858317221 18185500 45 18267020544570055503 193761 8 17834114529965152258 21040471 1 18050567640468339653 23552423 10 17830467076444979582 241688 4 18338798909778083489 2748010 2 18409726248828232661 29004967 10 18263083369588186377 5084963 1 18202845443812453547 66348 1 18410011013802529091 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 181.22 2.52 2.36 0.61 0.65 0.63 0 -0.06 0 0.05 0 0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 367.884 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 107 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.18 10 0.15 14 0.15 15 0.15 16 0.45 2 -0.53 3 -0.14 4 0.18 5 -0.15 6 0.08 7 0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 donor 6 3 4 5 6 8 9 rings 9 0 0 0 0 0 0 0 1 9