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18270122305969822482 12107183 9 18335688431087421922 12293681 160 17917997174054951216 12390115 104 18341341079461339552 12788726 201 18052239980453965983 13248334 5 18122907529648379594 13540713 4 18339381719845566662 13540713 5 18266156448906914714 13631057 29 18271514408614595735 13673619 4 11891326552684020460 13955234 65 18120659033223279251 14251764 75 18410009939981388849 14294032 229 18268998755289291251 14400156 413 18121769536010755221 14565420 104 18337389344819684579 14790565 3 18410855460329076584 14849402 71 18123192303307367986 15131766 46 18270669880416130325 15439362 3 18341050731799964646 15475509 35 15937244479204051400 15684973 49 17984959713553251462 15890870 6 18411420609163809416 15927050 60 18412265064564985526 16087824 20 18122904498551858487 16126227 98 18340490083416458793 1813 80 10809631359447012355 19319366 153 18271800169235164999 19427546 62 18409450250314736435 1979834 28 18114754724448812605 20505436 4 17968096456504085264 20691028 202 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2012.11.26 544.88 17.71 6.22 1.04 9.13 11.35 -0.03 -29.78 0.41 -1.52 -0.34 0.26 -0.36 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.02 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 33 14 36 8 39 47 30 54 23 43 58 10 26 15 60 44 16 48 42 37 22 20 25 57 41 7 35 34 5 12 11 38 3 46 40 9 59 13 17 24 53 31 18 49 1 52 51 29 32 21 19 56 6 27 55 45 4 28 50 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 1.2 10 -0.62 12 -0.01 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.51 19 -0.15 2 -0.34 20 0.72 21 -0.14 22 0.17 23 0.11 24 -0.15 25 -0.15 26 1.16 27 -0.15 28 -0.15 29 0.19 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.4 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.19 6 -0.65 7 -0.65 8 -0.87 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 10 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 8 9 10 20 cation 6 11 12 14 15 16 17 rings 6 21 24 25 27 28 29 rings 6 9 10 13 19 20 22 rings 29 0 0 0 0 0 0 0 1 3