8456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 8 26 10 13 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 11 10 23 12 12 24 25 27 28 29 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -1.5445 2.8687 -1.9864 -0.5826 -1.8674 -2.7564 -2.8462 -0.4621 0.496 1.7765 0.8186 1.9378 4.148 -2.8684 -1.3658 -1.3793 -3.0384 -2.1669 -3.6905 -3.8005 -2.3248 -3.0872 0.4541 0.9579 2.9025 -1.2386 4.3058 4.9011 4.3051 2.1465 -1.1577 -0.6757 -0.0482 -2.2151 -0.2203 -0.2899 1.319 -0.8989 -0.3457 1.8721 1.0397 -0.5256 -2.6671 -2.5972 -2.6072 0.8358 -0.3969 -0.7858 -0.8301 -0.5377 0.7761 -1.9797 2.95 1.5354 3.0696 0.0674 -1.3204 0.0605 0.011 -0.0014 -0.0001 0.003 -0.0069 -1.2587 1.225 0.0084 -0.0006 0.0014 0.0106 0.0069 0.0015 -0.0207 -0.9044 0.8935 -1.2478 -2.1666 -1.3645 1.2242 2.1571 1.2629 -0.0034 0.0147 0.0088 0.0144 -0.9057 -0.0012 0.9133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000210800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.4008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18336542720639658196 12251169 10 18272381883558019315 12932764 1 17676759963470905931 13024252 1 14707217586778736241 14128692 85 18410859897161726988 14911166 2 18335972108638582631 15375462 189 18186804694619090250 16945 1 18410855464454784102 17844478 74 17676777573279651801 20201158 50 18409725162280679998 20871998 184 18271247097337317964 20871998 22 18270697384589472230 21501502 16 18194127545023014539 2334 1 18050567644657915862 23402539 116 18272078384442559031 23552423 10 18189335847515825668 23559900 14 18197491836858022586 25 1 17899395512362362205 2748010 2 18194116554096131166 5084963 1 18060129951176440611 5493415 88 18337950211598097922 63268167 104 18267866270959784769 7364860 26 18198341960582125920 8809292 202 18188212103746356586 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 5.14 1.98 0.85 3.38 0.44 -0.01 -1.91 0.03 -0.32 0.01 -0.7 -0.03 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 528.994 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 0.28 2 -0.36 23 0.15 24 0.15 25 0.15 26 0.45 3 0.14 4 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 donor 1 2 acceptor 4 3 5 6 7 hydrophobe 6 4 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 3