65955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 5 8 9 5 10 18 6 11 7 12 13 9 14 15 10 16 17 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 4 6 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.1218 -3.0848 0.2823 -1.3682 -0.027 1.0455 2.2453 -0.8741 1.5864 -1.9273 0.0154 1.2543 0.7624 2.7815 2.9293 -1.0952 -0.7354 -1.8886 1.6909 0.4418 0.3702 -1.0926 -1.0207 -1.6738 -0.7399 1.2243 0.6179 0.182 -1.3172 -2.7044 -1.6845 -0.9663 -0.7673 1.6885 1.9547 -1.9536 0.2344 0.3846 -0.3909 -0.0351 -0.5023 0.342 0.1354 -0.2617 0.0079 0.0857 -1.5558 0.0411 1.4026 -0.7914 0.9868 -1.2248 0.5369 0.1 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000101A300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.8758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17821737156147035153 14325111 11 18411982477122244197 16945 1 18338229362797047790 21040471 1 18265617774049686190 23552423 10 18334012825967424918 2748010 2 18337393867103956806 29004967 10 17458632189574239787 5084963 1 18130501938049112387 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.09 3.34 1.63 0.66 1.36 0.06 0.02 0.45 -0.54 -0.7 -0.06 0.01 -0.04 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 391.64 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 10 0.57 18 0.37 2 -0.57 3 -0.66 4 -0.73 5 0.6 7 0.06 8 0.36 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 4 donor 5 3 4 5 8 10 rings 5 3 5 6 7 9 rings 10 1 0 1 0 0 0 0 1 4