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PubChem ncbi.nlm.nih.gov 2019.06.18 1497.479 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 372.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 52 48 41 36 53 34 76 56 62 29 74 42 43 35 72 68 75 73 65 54 28 25 47 69 39 70 14 31 21 33 67 19 12 58 30 10 16 27 23 45 61 32 55 66 17 37 26 44 50 8 71 63 13 38 40 22 60 11 46 18 51 49 15 20 24 1 7 64 4 57 9 5 59 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 16 0.57 17 0.06 18 0.41 19 -0.15 2 -0.57 20 0.28 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.36 44 0.27 5 -0.51 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.03 8 0.16 9 0.22 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 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 14 15 19 rings 6 15 19 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings 35 1 0 1 0 0 0 0 1 1