439665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 5 14 6 15 7 16 8 6 7 9 8 10 11 12 13 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 6 7 9 1 1 6 2 5 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.5504 0.8002 -3.0293 2.7895 -0.6541 0.6495 -1.8812 1.8758 -0.797 0.6155 -1.8121 -2.0298 1.9093 0.12 1.5604 -2.8764 1.2108 -1.3207 0.2271 0.4038 0.2678 -0.5288 -0.6099 0.3499 0.8582 -1.2039 -1.1772 -1.3073 0.9579 1.8702 -1.9106 0.8435 0.6987 0.7125 -0.0447 0.2123 -0.3713 -0.4562 -0.1463 -0.6051 -1.2845 -1.3185 0.7871 -0.9758 -1.5257 0.4524 0.5711 0.6919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B57100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.2914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18130498746993887059 12897270 3 17846505828520794268 14390081 3 18272088296815744597 16714656 1 17561084717431264541 21040471 1 18187933931699430838 23552333 60 18262515884054192627 24536 1 17771900528517920740 29004967 10 17385730183670455845 5084963 1 18335145271694408172 5460574 1 7997974565640870071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 3.58 1.04 0.78 0.58 0.09 0 -0.42 -0.08 -0.02 0.21 -0.12 0.01 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 260.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 88.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 6 7 1 5 2 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 13 0.06 14 0.4 15 0.4 16 0.4 2 -0.68 3 -0.68 4 -0.57 5 0.28 6 0.34 7 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 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 8 2 2 0 0 0 0 0 1 4