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ncbi.nlm.nih.gov 2019.06.18 66.153 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341331192900733676 10411042 1 18410852166162916203 10439779 11 18200318848445822377 11062273 19 18265059217811281990 11136131 41 17907570686094621937 11331351 85 18412825755291067423 11445158 3 16629378394397975242 11456790 92 18188221940376213531 11578080 2 17202207300554230962 11720765 8 18339071713944076929 12166972 35 17822006506304923614 12293681 160 17542550387815174460 12516196 113 18408879646350279435 12788726 201 18263383428766995963 13140716 1 18410576158468810648 13540713 5 17897469215393082758 13692114 37 17909551653918292109 13757389 114 17833564396785259188 13782708 43 17845093966120129926 13835254 42 18339073796770840834 14068700 675 18335132077381243282 14400156 260 18266482978216920817 14415360 78 17401196171862442989 16992752 21 18410862045204934350 17980427 26 17620740022298209621 18365409 1 18048592617285920493 19301679 30 18338796685091460890 19319366 153 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1 13 27 15 9 7 5 26 17 10 4 25 21 16 11 22 23 14 8 18 19 31 28 30 20 12 3 6 29 2 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.57 17 0.06 18 -0.15 19 0.41 2 -0.68 20 0.28 23 -0.15 24 0.26 27 -0.15 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.16 35 0.16 36 0.28 4 -0.51 5 -0.81 53 0.15 6 0.05 61 0.15 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 12 13 15 18 rings 6 15 18 23 27 30 31 rings 6 17 21 22 25 26 28 rings 6 5 8 11 12 13 14 rings 6 7 29 32 33 34 35 rings 36 1 1 0 0 0 0 0 1 1