21277137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 10 21 13 14 22 14 6 11 19 14 20 8 9 11 10 15 12 16 13 17 13 18 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 7 8 9 11 17 5 2 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 3.7923 4.3582 -5.3152 -3.8998 -1.868 -3.1421 0.4868 1.5243 0.8437 2.8067 -0.7926 2.1139 3.1929 -4.1011 1.2448 0.0901 -1.0553 2.3904 -1.7812 -3.3206 4.6356 -5.967 -1.7672 0.9658 -0.5391 0.8566 0.191 -0.3266 -0.209 -1.1972 1.1969 -0.8343 -0.5929 1.5969 0.6052 0.054 -2.2446 1.9533 -1.6453 2.6426 1.1925 -0.981 -1.287 -0.2422 -0.4092 -0.2045 -0.0733 -1.158 0.6037 0.6632 0.2262 -0.0257 0.3229 -0.1709 0.3682 0.1833 -0.0749 -0.251 -0.0956 0.5092 0.2883 0.2532 0.7156 1.4172 -0.4792 -0.7437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0144A9D100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.0781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.047 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18411139138850363224 11987891 27 17132110230169037269 13571099 22 18412268332886384682 13690532 89 18272934890562085651 14251717 144 18342459227163501734 14576447 43 17988916829492711223 14993402 34 17775009002782753220 15477762 27 18343585135586231030 18186145 218 18187649076709838075 200 152 18060418006454460001 20279233 1 18040441005095289427 20606313 2 18410856572867706304 20645477 70 18341054034102508750 23402539 116 17531238508591765167 23402655 69 18342173354256279157 3268164 11 17095509717917773399 4072396 5 18337942464189122832 42 15 9871753498715468643 522135 26 18413671309470264634 5281201 14 18260831483991199997 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 254.67 9.31 1.43 0.75 9.65 0.01 -0.05 0.34 -1.71 -1.54 -0.07 0.38 -0.06 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 527.159 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 10 2 7 9 12 3 13 4 8 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 0.09 11 -0.05 12 -0.14 13 0.54 14 0.78 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.57 20 0.37 21 0.45 22 0.5 3 -0.65 4 -0.57 5 -0.52 6 -0.41 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 3 4 14 anion 6 7 8 9 10 12 13 rings 14 0 0 0 1 1 0 0 1 32