11473 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 4 5 6 9 7 10 8 11 8 12 13 2 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 2.6321 1.97 0.6123 -0.0774 -0.0774 -1.4566 -1.4568 -2.1463 0.4438 0.4436 -1.9937 -1.9942 -3.2202 0.0002 0 -0.0002 1.2079 -1.2082 1.2081 -1.2079 0.0002 2.1595 -2.1598 2.1486 -2.1483 0.0003 0.6078 -0.4405 -0.2358 -0.1319 -0.1318 0.0761 0.0761 0.1801 -0.2107 -0.2105 0.157 0.1572 0.3419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002CD100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.6372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340761649723678448 16714656 1 18410580586574207455 18185500 45 18262238940188883695 20645464 45 17989481927251390730 21040471 1 18266467498806067533 23552423 10 18043253641849145484 29004967 10 18341622537268827963 369184 2 18411973663590760194 5084963 1 18271534108468798688 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 153.79 2.86 1.38 0.67 1.34 0 -0.01 0 -0.4 -0.53 0.03 0.09 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.398 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.16 10 0.15 11 0.15 12 0.15 13 0.15 2 -0.14 3 0.3 4 -0.15 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 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 1 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 1