54544550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 5 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 9 10 10 11 12 12 12 5 5 7 18 19 8 20 21 9 7 10 12 8 9 11 11 13 14 15 16 17 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 -2.8882 -2.8869 2.1647 -0.6354 -2.2847 1.9108 1.3352 -0.053 -0.8654 1.0982 -0.2898 3.3944 1.5296 -0.91 3.8365 3.8369 3.676 3.171 1.7695 -0.0633 -1.641 -0.1547 -0.1561 1.8342 2.1155 -0.2013 -0.5828 0.6878 0.8246 -0.3093 -1.7165 -1.5798 -0.7617 -2.714 -2.473 -0.3107 -0.3109 -1.8206 1.7404 2.7627 2.9466 2.2208 1.0971 -1.0982 -0.0002 -0.0005 -0.0001 0 0.0003 0.0006 0.0007 0.0002 0.0005 -0.0004 -0.0001 0.0005 -0.895 0.8941 -0.0007 0 0.0002 0.002 0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034048A600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.1255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410858767295327195 10353120 184 18266194867214531238 11206711 2 18264490594200534660 12423570 1 9106546366661304304 12524768 44 18411984706025641598 12897270 3 18408881811007709702 13380535 21 18119825852332424310 16945 1 18410573963940638086 17844478 74 17894921736681627593 193761 8 17473826126253061894 20201158 50 18334009454444568579 21040471 1 18122344841934921696 2334 1 18050286161318123918 23402655 69 18122887756446715317 23552423 10 18335984177206436252 23559900 14 17909849948636313684 241688 4 17834398921546566506 2748010 2 18194405721691708230 29004967 10 18334299746941496483 5084963 1 18131626760119649778 528886 8 18412259549393648666 63268167 104 18341889753122901441 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.27 4.17 1.84 0.74 0.39 0.56 0 -0.49 0 -0.61 0 0.43 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 462.371 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.4 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.52 10 -0.15 11 -0.15 12 0.14 13 0.15 14 0.15 18 0.4 19 0.4 2 -0.52 20 0.4 21 0.4 3 -0.9 4 -0.9 5 0.91 6 -0.14 7 0.1 8 0.1 9 0.13 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 6 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 1