7895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 5 3 4 9 10 5 7 8 11 12 13 6 14 15 16 2 1 1 1 1 1 1 1 1 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 1.2198 -1.4402 -0.3011 -2.7968 1.0668 2.2515 -0.3658 -0.37 -1.3732 -1.3522 -2.9294 -2.9077 -3.5979 2.2169 2.2361 3.1777 -1.2777 -0.413 0.6021 0.2721 -0.0572 0.8737 1.2185 1.2575 -1.0683 -1.0562 0.8969 0.906 -0.4735 1.4962 1.5002 0.2923 0.0011 -0.001 -0.0223 0.0124 -0.0026 0.0124 -0.9257 0.8532 -0.8776 0.8827 -0.8767 0.898 0.0261 0.9099 -0.8828 0.0209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001ED700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.2192 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 139733 1 9367051268659908783 14390081 3 18273213131565579129 20096714 4 18341894146848090912 21040471 1 18338517572488031438 23552449 11 18115576046348692130 29004967 10 18186526509513124105 5460574 1 9295293837254662433 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 3.62 1.04 0.6 1.37 0.18 0 -0.67 0.03 -0.4 0 0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 205.336 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 78.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 13 10 11 5 9 2 12 4 8 6 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 3 0.06 5 0.45 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 4 hydrophobe 6 0 0 0 0 0 0 0 1 3