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PubChem ncbi.nlm.nih.gov 2019.06.18 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18341629130856621430 10411042 1 17758684734451008251 10483366 6 18125708235642529767 10675989 125 18050572837278950344 10864689 126 18267879294266588550 10940486 97 18118691143859940012 11297010 23 18264756671514255069 11763715 3 17254569703770659348 12107183 9 18115579345654066288 12788726 201 17682981133468314772 13540713 4 18043547014835098449 13690498 29 17692832788587871110 13692114 37 18339906182780865929 140371 6 17980764831230816714 14713325 29 18261398909258105425 14955137 171 17186182872399726345 15042514 8 17691693702267272738 15230672 131 18408606951525645334 15361156 5 17684942688820593984 15400415 2 18411136931327818340 15439362 3 18193838133121106645 15664445 248 17833267519686845698 15927050 60 18411696561492429375 19311894 1 17763176247518726703 20554085 129 18200858596490019072 21033648 29 18270951449386243128 21133410 171 17043954867765028394 21133665 82 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10.69 20.95 -0.09 -22.64 1.84 -3.34 1.84 -0.02 0.45 1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1448.117 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 20 43 44 34 7 49 50 38 12 17 9 27 5 24 22 30 25 41 26 33 16 2 47 23 36 31 42 6 39 3 13 48 37 15 51 28 18 10 21 8 11 45 29 14 4 40 35 19 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 0.06 2 -0.57 20 0.57 21 -0.15 22 0.28 25 0.69 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 34 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.4 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 19 23 24 26 27 rings 5 7 13 16 18 21 rings 6 18 21 28 29 30 31 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings 35 1 1 0 0 0 0 0 1 2