5251503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 7 7 7 6 5 15 5 6 8 6 7 11 9 10 12 13 14 2 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 0.7738 -2.7994 -0.5201 1.8248 -1.872 0.658 1.935 -0.4565 -2.0247 -2.0222 2.6952 1.4581 1.4454 2.9942 -2.5648 2.1686 -0.7749 -0.2356 -0.2501 0.2966 0.4913 -1.6959 -1.2468 0.8889 0.9249 0.273 -2.0922 -2.0982 -1.9632 -1.338 0.0032 0.0091 -0.0056 0.0027 -0.0089 0.0007 -0.0011 -0.0166 -0.9152 0.8737 0.0063 -0.9012 0.8895 0.0056 0.766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005021AF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.4129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 18052258684914668437 21040471 1 17546164563823300324 23552423 10 18044103354016056438 23552449 1 17979349760076845088 23552449 11 18261377988272011273 29004967 10 18410009918675351090 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.07 3.19 2.03 0.59 1.96 0.88 0 -1.76 -0.01 -1.1 0 -0.03 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 225.08 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 90 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 11 7 5 9 2 4 8 10 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.38 11 0.37 15 0.4 2 -0.68 3 -0.73 4 -0.73 5 0.58 6 0.5 7 0.3 8 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 7 0 0 0 0 0 0 0 1 3