17520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 10 3 5 6 6 13 5 6 7 8 9 11 10 12 10 14 15 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -1.1382 -2.177 -2.2085 -0.1477 0.2514 -1.614 0.7718 1.5965 2.1282 2.5376 0.4593 1.9241 -3.2136 2.8752 3.5982 -2.0255 1.6338 -0.6999 0.4056 -0.9308 0.5509 1.4429 -1.2624 1.1141 -0.2288 2.4814 -2.297 -0.8351 1.9032 -0.466 0.0001 -0.0003 0.0007 -0.0002 -0.0004 -0.0002 0.0001 -0.0002 0.0004 0 0.0003 -0.0003 0.001 0.0008 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000447000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.8404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.361 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12424962902736958846 12897270 3 18266739279951887902 16945 1 18338516459917506406 18185500 45 18409727339913287146 19973954 147 18338238266337955956 21040471 1 18410856546944850212 23402655 69 18196637520259765773 23552423 10 18189054359838959350 23559900 14 18270974453963394190 241688 4 17835519697256718659 2748010 2 18338518530012569990 5084963 1 18201159944031922778 528886 8 18267017263130723424 66348 1 18410291406389283430 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 198.79 3.24 1.98 0.61 0.34 0.18 0 -0.25 0 -0.58 0 0.03 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 421.874 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.2 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 15 1 -0.09 10 -0.15 11 0.15 12 0.15 13 0.37 14 0.15 15 0.15 2 -0.57 3 -0.44 4 0.09 5 0.1 6 0.54 7 -0.15 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 4 1 2 acceptor 1 3 donor 5 1 3 4 5 6 rings 6 4 5 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 2