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11488393 25 18336282222177654883 12522641 126 18409167731260124463 12522641 33 18264211477271658812 13560911 43 18337389323440560178 1361 2 18337959008044775460 14068700 675 18338801096022159518 15484559 13 18268995473659619989 15538507 32 18410296921286443695 15664458 79 18340209691251879633 15890870 6 18193001641570648900 15968369 26 18120919862075887619 19315092 285 18130230355305666280 20771845 171 18334576892628011607 21049683 271 18272930505342539090 21344244 246 18408325484484585452 21716022 299 18410862044313572381 21792938 131 18411139139035174552 22311459 1 18267302213506674849 22899556 105 18341062834859224700 24180151 248 18113894979687029125 255183 451 18341608192700824283 3504750 166 17180521478607990058 354706 35 18119831320459373852 4046055 25 18194403281860374367 45266715 3 18268163101204572500 6700243 42 17555758520209330390 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 894.87 19.61 9.07 2 52.81 0.27 -0.87 -23.41 8.17 -17.25 1.03 -0.99 1.39 -3.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1806.867 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 529.6 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 41 18 23 48 50 47 21 20 27 8 52 25 45 42 4 37 14 32 19 33 39 5 16 10 28 34 12 13 40 17 30 51 36 35 7 11 49 46 9 15 24 26 31 29 6 38 44 43 2 3 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.18 10 -0.66 11 -0.85 12 -0.55 13 -0.73 14 -0.08 16 0.3 17 0.3 18 0.28 19 0.28 2 1.45 20 -0.08 21 -0.08 25 0.36 28 0.54 29 0.09 3 0.54 30 0.08 31 -0.15 32 0.36 33 -0.15 34 0.12 35 -0.15 36 -0.01 37 -0.15 38 -0.15 39 -0.15 4 -0.58 40 -0.15 41 0.69 42 0.18 43 0.3 5 -0.36 6 -0.57 7 -0.65 76 0.15 8 -0.65 80 0.15 81 0.15 82 0.37 83 0.15 84 0.15 85 0.15 86 0.15 87 0.37 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 12 donor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 43 44 45 hydrophobe 4 14 22 23 24 hydrophobe 6 29 30 31 33 34 35 rings 6 36 37 38 39 40 42 rings 45 3 3 0 0 0 0 0 1 3