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17331063715215201328 4258327 124 17387718191510742636 44802255 64 17023484018275583862 5265222 85 18042982041113070748 6679774 75 17968358105480073162 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 661.28 10.82 7.31 1.75 5.44 8.42 0.12 -4.59 -8.45 -2.29 5.48 -0.33 -0.23 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1450.338 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 23 63 42 62 55 48 44 25 52 65 36 29 27 64 67 18 41 56 13 8 46 53 16 47 50 31 12 43 19 6 4 33 49 15 37 14 30 51 3 57 45 66 35 58 10 2 38 11 61 34 60 68 54 28 40 59 5 7 39 24 22 17 20 21 32 26 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.57 14 0.5 15 0.57 16 -0.14 17 0.12 18 0.63 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.53 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.05 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.01 34 0.28 4 -0.36 46 0.37 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.48 7 -0.63 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 3 28 31 32 33 rings 6 16 20 21 24 25 27 rings 6 17 19 23 26 29 30 rings 6 6 7 17 18 19 22 rings 6 8 9 10 11 12 13 rings 34 1 0 1 0 0 0 0 1 2