9562060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 7 7 7 7 6 6 1 1 1 1 1 2 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 10 10 10 7 8 8 7 9 10 9 14 15 8 9 11 12 13 2 1 2 1 1 1 1 1 1 1 2 1 1 1 6 -1 8 9 5 4 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -3.5233 2.7648 2.8004 -1.3742 0.1625 0.9645 -2.3885 2.2237 -0.0195 -1.6105 -2.6485 -1.3642 -0.9915 -0.608 1.0894 0.2029 0.0652 -0.0172 -0.2234 1.5905 -0.6651 0.6914 -0.1769 0.2137 -1.6813 -1.9495 -2.0738 -2.1901 2.2471 2.0025 0.0135 1.1036 -1.0734 -0.0254 -0.0528 0.0117 0.0216 0.0136 -0.0214 0.009 -0.2139 1.0013 -0.7384 -0.0991 -0.0494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091E7CC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.8622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.385 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18341884251264481746 11062470 55 16774076271891196329 12932741 1 17704077325731466078 12932764 1 17530677732065810630 14325111 11 18410856521422933795 14390081 3 18060696174016195945 15310529 11 16588022402974991861 21040471 1 18338517430516779311 23552423 10 17898855917976651589 29004967 10 17489871561477493122 5460574 1 9295285041071884997 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 163.28 4.66 1.23 0.75 0.31 0.13 0.01 -0.07 0.04 0.6 -0.01 -0.58 0.02 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 310.299 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 12 7 15 13 3 10 8 5 4 6 9 14 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.16 10 0.37 14 0.4 15 0.4 2 -0.52 3 -0.52 4 -0.25 5 -0.85 6 -0.5 8 1.09 9 0.55 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 4 1 2 acceptor 1 3 acceptor 1 5 donor 4 4 5 6 9 cation 10 0 0 0 1 1 0 0 1 2