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ncbi.nlm.nih.gov 2019.06.18 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17969238857401304371 10290309 65 18340499919434787946 105312 117 18335135410186298196 10675989 125 18123753054532893856 10940486 97 18118408577972131084 11763715 3 17252039723130755484 12788726 201 17900806447193503171 12988421 55 18271261485441142161 13149001 5 17828217489151069859 13540713 4 18116167567152437049 14866123 147 17840039763995313954 15230672 131 18410298004809744022 15297060 5 18413107247226790041 15324884 4 17462309958050618433 15439362 3 18121495752776691477 15775530 1 18189346688810087187 16988056 13 17614551549871702541 20771845 165 18115588115112511260 21033648 144 18041555841420208629 21033648 29 18271236222686866856 22182313 1 18116452379081495929 23559900 14 18048879589746189307 23569943 247 14187643325068963300 24771750 20 18264501606291083319 255183 313 17982757434237294379 3103668 31 18049992591903750175 4015057 19 17615984209612556467 4017518 198 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Scientific Software 2019.06.18 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 0.06 2 -0.68 20 0.57 21 -0.15 22 0.28 27 -0.15 28 0.69 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.4 63 0.37 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 32 33 34 hydrophobe 5 19 23 24 25 26 rings 5 7 11 15 18 21 rings 6 18 21 27 29 30 31 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 35 1 1 0 0 0 0 0 1 2