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17190372530944761302 11445158 3 17974021556529884333 12440605 4 18337127725566617130 13636023 20 17556849549244709675 140371 6 18268143154701462602 14400156 266 18410570661928458694 15264996 19 18340497776530957341 15297060 5 17341514264721941027 15444296 7 18339642226659374867 15815584 197 17268874242273221328 15927050 60 18267889245056784496 18365409 1 17770472302422759767 20028762 73 17624407585229853499 20764821 26 17906998923110544825 283562 15 18123203560553690592 9831354 38 18124342444721468462 9982175 49 17978800003878348824 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 845.1 11.86 9.03 2.77 2.06 1.78 0.73 -3.16 3.16 3.21 2.65 -0.75 -0.31 -8.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1780.028 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.9 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 31 53 42 47 8 13 44 45 29 22 61 27 39 43 18 3 49 7 35 14 62 15 23 21 6 60 58 37 2 11 32 19 16 63 50 17 52 38 57 24 40 30 48 51 9 59 56 46 36 41 28 25 34 5 54 4 10 33 26 55 12 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.19 11 0.14 12 0.06 15 0.69 17 -0.14 18 0.57 19 0.44 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.29 24 0.3 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.28 32 -0.28 33 -0.15 34 -0.15 35 -0.15 36 0.19 37 0.14 38 0.14 39 0.14 4 -0.56 40 -0.29 41 -0.28 42 0.14 43 0.14 5 -0.66 58 0.15 59 0.15 6 -0.48 60 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 73 0.15 74 0.15 75 0.15 8 0.3 83 0.15 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 3 41 42 43 hydrophobe 4 32 37 39 40 hydrophobe 5 5 6 8 9 15 rings 6 17 21 22 28 29 33 rings 6 20 26 27 34 35 36 rings 6 4 7 24 25 30 31 rings 7 8 9 10 11 12 13 14 rings 43 5 5 0 1 1 0 0 1 1