25223 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 17 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 8 3 21 22 4 5 6 7 13 14 15 16 17 18 19 20 8 9 10 11 23 12 24 12 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -0.3941 3.423 2.1195 1.0116 2.0591 2.0849 -0.4152 -1.1096 -1.0044 -2.4249 -2.3198 -3.0301 1.1548 1.1533 1.1602 2.9165 2.0626 1.166 2.9094 2.2072 4.1785 3.5114 -0.4652 -2.9921 -2.7912 -4.0542 -2.5512 0.1387 0.1842 0.0805 1.5096 -0.9925 0.1595 -0.9828 1.4131 -0.8698 1.5259 0.3847 0.891 -0.8272 1.5719 1.6196 2.3707 -1.0038 -0.9179 -1.9536 0.228 0.9363 2.3108 -1.7494 2.5025 0.4728 -0.2078 -0.5878 0.0977 -0.9834 0.8692 1.0826 -0.4908 -0.1244 -0.4179 0.326 0.0324 0.4042 -1.7149 -1.585 1.4918 1.5447 0.1909 1.6765 1.8037 0.5732 0.0909 -1.2168 -0.7066 0.6198 0.0929 0.7548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000628700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.5445 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 10857977 72 18408887373338614977 12932764 1 18409163316065067496 13024252 1 14490186116206498381 14325111 11 18409731724927190381 14648413 74 17988082309079027312 15076042 46 18263358105586895880 15775835 57 18335707113161223216 16945 1 18336819896211504878 19422 9 17894918408124307730 20510252 161 18272376381879116417 20645464 45 18130783481924615272 20653085 51 14692573225636225171 20871998 184 18270127953567461031 22445834 79 18040992912666732698 23388829 49 16832051608605129191 23463225 33 18115867404092649386 23552423 10 18042969972091587485 23559900 14 18272657827735002750 2748010 2 17974582290759748013 369184 2 18411411821902554833 5084963 1 17775565342512506499 53812653 166 18269844133585838961 54338 74 18122329435977103311 7364860 26 17982173318706006783 81228 2 18051966210653339275 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 243.84 4.49 2.02 0.94 0.93 0.85 -0.05 -0.98 -0.61 -0.48 -0.08 0.39 -0.01 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 488.359 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 3 2 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 -0.15 12 -0.15 2 -0.99 21 0.36 22 0.36 23 0.15 24 0.15 25 0.15 26 0.15 3 0.27 4 0.14 7 -0.14 8 0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 cation 1 2 donor 3 3 5 6 hydrophobe 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1