6054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 6 6 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 9 4 19 3 4 10 11 5 6 12 13 7 14 8 15 9 16 9 17 18 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 2.5403 1.5906 0.189 2.5995 -0.3119 -0.621 -1.6225 -1.9317 -2.4323 1.6576 1.8653 2.3758 3.6175 0.307 -0.242 -2.0126 -2.5623 -3.4528 2.7737 0.9305 -0.568 -0.2714 -0.4006 1.0257 -1.2908 1.3035 -1.013 0.2841 -1.5876 0.0978 -1.0805 -0.6024 1.8297 -2.305 2.3133 -1.8064 0.5003 1.5262 -0.7926 0.8439 0.429 -0.2962 0.5414 -0.0716 0.1533 -0.4598 -0.3474 1.2429 1.6724 -1.1245 0.0511 0.931 -0.1658 0.2409 -0.8502 -0.6497 -0.0602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017A600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.5325 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 12716758 59 18201435835614556010 12897270 3 18342460374003854134 15310529 11 17530959159898107689 15775835 57 18041286491077658780 16714656 1 18343300357858752067 16945 1 18272078392747598275 20645464 45 17345732162460116930 20653085 51 18115319885924957196 21040471 1 18055341453704860345 23552423 10 18264766567087164618 2748010 2 17981586467375309279 29004967 10 15051724296439367570 369184 2 8718825366557397991 5084963 1 18264762169082383946 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 3.67 1.37 0.84 1.42 0.05 0.02 0.21 -0.86 -0.43 -0.03 0.26 0.03 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.454 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 1 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.68 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 0.14 3 -0.14 4 0.28 5 -0.15 6 -0.15 7 -0.15 8 -0.15 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 2012.02.08 3 1 1 acceptor 1 1 donor 6 3 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1