541869 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 7 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 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 3 25 26 3 4 13 14 8 15 5 7 6 9 10 12 11 16 17 18 19 20 21 22 11 23 24 27 28 29 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 1 2 8 15 3 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 -3.6383 -1.5267 -2.4826 -0.1172 0.816 2.1181 0.2347 -2.9941 0.4295 2.4784 1.5368 3.1454 -1.9116 -1.5199 -1.9821 -0.4868 -3.7175 -3.4862 -2.176 1.1005 -0.5565 0.422 3.4881 1.8175 -3.3204 -4.119 2.8957 3.2379 4.1372 1.0271 0.1058 0.1965 -0.2591 0.7266 0.3629 -1.6038 -1.1719 2.1709 -0.9841 -1.9673 1.3963 -0.6257 1.046 0.6734 -2.3805 -1.0692 -1.7093 -1.7957 2.8196 2.341 2.5252 -1.2851 -3.0161 1.95 0.6254 1.9045 2.129 0.9487 -0.0217 0.8317 -0.3729 0.4585 0.1575 -0.1861 0.4202 -0.8228 0.2008 -0.2266 0.0766 -0.5151 1.557 1.3982 -1.2235 0.6578 -1.64 -0.0045 -1.1954 -0.3686 -0.242 1.2369 -0.4931 0.0457 0.2718 0.7828 -1.4521 0.2935 -0.6459 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000844AD00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.5551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18261684717899073781 11206711 2 17906183102229814830 11471102 20 18336263453466034837 12138202 97 17604991596831147203 12897270 3 18338507668509815767 12932764 1 17918272082337466651 13380535 76 18264205975576853242 14128692 85 18130782356648666331 14325111 11 18409167735654850441 14617773 55 17915755175477895904 15775835 57 18411422825592897757 16945 1 18196093467539499450 17844478 74 17677345913512280377 18186145 218 18260267429977832950 20201158 50 18261674774780868634 20645477 70 18340202995270712407 20820808 20 18335422365551334232 21501502 16 18408879646660833383 22802520 49 17460865190516654485 23402539 116 18342172289457837284 23402655 69 18411131416736769557 23552423 10 18337111150844754763 23559900 14 18126025977840026532 25 1 18334296474102505277 2748010 2 18194423288371666946 528886 8 18410291415021377264 63268167 104 18412830178795931633 9939556 21 18341889645991448639 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.97 4.97 2.05 0.81 2.72 0 0 -0.77 -1.29 -0.79 0.02 0.19 0.05 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 490.514 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 9 7 6 5 1 4 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.99 10 -0.15 11 -0.15 12 0.14 16 0.15 2 0.14 23 0.15 24 0.15 25 0.36 26 0.36 3 0.27 4 -0.14 5 -0.14 6 -0.14 7 -0.15 9 0.14 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 3 1 1 cation 1 1 donor 6 4 5 6 7 10 11 rings 12 1 0 1 0 0 0 0 1 1