9386 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 27 28 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 20 20 21 22 23 24 25 26 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 20 21 22 23 24 25 26 27 28 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 22 23 24 25 26 27 28 0.0007 -0.002 1.2841 1.296 -1.2885 -1.3005 1.2991 1.2869 -1.2988 -1.2839 2.6059 3.6254 -2.6044 -3.6284 2.6286 3.6207 -2.6071 -3.6268 -0.0008 -0.0006 1.2741 -1.2771 1.2757 -1.2755 2.5266 -2.5281 2.5267 -2.528 0.6831 -0.683 1.6257 2.7053 1.6095 2.708 -2.708 -1.6093 -2.709 -1.6104 0.702 1.3658 0.6994 1.3628 -0.715 -1.3599 -0.7016 -1.3658 0.7296 -0.7295 1.4608 1.4598 -1.4597 -1.4608 0.7139 0.7117 -0.7117 -0.7139 1.63 -1.6339 -1.5159 0.3727 -1.5174 0.3604 -0.3639 1.5137 -0.3615 1.5161 1.6079 -0.1958 1.6133 -0.188 -1.6117 0.2139 -1.6119 0.1915 0.2616 -0.2655 -0.1705 -0.1677 0.1639 0.1664 0.2526 0.2578 -0.2615 -0.2566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000024AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.9253 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.165 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17775284962720846769 10948715 1 18409729564516526897 10967382 1 18340202011168930069 11132069 177 18410285891804308312 11578080 2 17202175526517953513 12011746 2 18265335006013532565 12491281 212 17775576316211983345 13027679 85 18196376046539173865 13140716 1 18263927820098003899 13172582 1 18263361404100673634 13224815 77 18410575114727856491 14223421 5 18269270330091649264 144361 1 18343302569524316530 15309172 13 18339932498003232107 15881359 60 18193244551180926765 16945 1 18410856559639789574 20691752 17 17967813838728411131 20905425 154 18125165093365562023 21501502 16 18412825789265378432 22721475 48 18336273387424515190 2334 1 17976262661637144582 23419403 2 16256079877099092297 23559900 14 18271248223705705822 2748010 2 18120658199424220750 296302 2 18412266168101723504 335352 9 18338797784485862172 7832392 63 18269837532105053969 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.3 4.8 2.57 1.32 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1028.243 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 0.34 2 -0.34 20 0.34 21 0.68 22 0.68 23 0.68 24 0.68 25 0.68 26 0.68 27 0.68 28 0.68 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 6 19 20 21 23 25 27 rings 6 19 20 22 24 26 28 rings 28 0 0 0 0 0 0 0 1 1