5051581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 11 12 13 13 10 20 10 13 21 6 7 10 6 8 11 14 9 15 9 16 17 12 13 18 19 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 3 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 4.1563 2.8533 -5.271 1.8353 -0.5436 0.5256 2.0757 -0.303 1.0065 2.9502 -1.8854 -3.0142 -4.3857 0.3328 3.0789 -1.1258 1.1932 -4.4777 -4.6893 4.9012 -6.1675 -0.3334 -2.1955 -0.0533 -0.0305 0.3862 -0.5092 1.3436 1.7602 2.2389 -0.9639 -0.1038 -0.5169 -1.0224 -1.5802 1.7594 2.4708 3.3088 -1.9427 -1.2305 -0.9714 -0.427 -0.0737 -0.0356 -0.3688 -0.0105 0.0567 0.027 -0.0183 0.0489 0.0115 -0.0394 0.0968 0.1311 0.1744 0.0338 -0.0467 0.0721 0.0056 -0.4103 1.2049 -0.0935 -0.3216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004D14BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.2758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410009983057857293 11806522 49 18410013251638531442 12032990 46 18410858732903894822 12346645 6 18270119140141348324 14251717 144 18411138056149683803 14252887 29 18060146422734976790 15442244 35 18340773654679925881 15477762 27 18410857672231686470 18186145 218 17676759959861428907 200 152 18131346415288881157 20201158 50 18334017202533941810 20645477 70 18410291445508518183 20871998 184 17986669273270147284 20871998 22 18271815562202950614 21296965 67 18411981325775687744 21501925 9 18413386540295894600 221490 88 18191031316279876259 22485316 2 18412542128551474631 23402655 69 18411417349878990341 2748010 2 18339349761251931828 3071541 37 18190467253972233732 4047638 21 8430315744754314054 4463277 69 17774445970950978511 522135 26 18408887369159497357 7364860 26 18270118049425610896 83771 10 18411700967532516144 94968 8 18408889529364854698 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 249.93 7.84 1.91 0.61 8.82 0.46 -0.01 -3.6 0.45 -1.53 -0.01 0.07 0.02 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 520.72 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.65 10 0.63 11 -0.07 12 -0.2 13 0.48 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 20 0.5 21 0.4 3 -0.68 4 0.09 5 0.07 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 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 3 1 2 10 anion 6 4 5 6 7 8 9 rings 13 0 0 0 0 0 0 0 1 1