54110642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 5 17 6 18 8 5 6 7 9 8 10 11 12 13 14 15 16 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 9 3 1 5 1 4 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.999 -2.4518 2.4739 -0.7154 0.7584 -1.1131 -1.631 1.6801 -0.8742 1.0052 -0.4722 -1.0487 -1.587 -1.3419 -2.6735 1.6093 1.9077 -2.6622 -1.1489 1.2811 0.9602 -0.2796 -0.6864 0.8855 -1.4858 0.474 0.0405 -1.497 1.757 0.5987 -1.8158 -2.3296 -1.2439 0.8659 -1.494 2.0147 -0.9908 -0.1447 -0.1584 0.5001 0.3246 -0.4203 0.2488 0.6407 1.5388 1.02 -0.256 -1.4753 -0.7945 0.8845 0.4807 1.6702 -1.0193 -0.7473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0339A9B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.1503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18341324552422273649 16714656 1 18053667159446720218 20096714 4 18262794056127218977 21040471 1 18263077738833151257 23552449 1 18336541745666237881 24536 1 17917433068681265722 29004967 10 17203058481478345474 5084963 1 18269842084917847146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 147.03 2.99 1.49 0.82 0.41 0.07 0.05 -0.99 -0.02 -0.68 0.14 0.15 0.12 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 269.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 93.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 44 39 23 26 33 14 2 21 6 16 18 28 42 34 12 7 3 25 19 17 41 45 4 31 13 35 20 24 15 11 32 5 43 29 10 22 9 36 30 37 8 40 38 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 16 0.06 17 0.4 18 0.4 2 -0.68 3 -0.57 5 0.34 6 0.28 8 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 7 hydrophobe 8 2 0 2 0 0 0 0 1 4