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2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1409.551 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 23 14 15 41 5 7 45 30 32 24 39 35 49 33 42 36 34 13 25 43 50 29 11 40 28 37 26 12 31 8 16 18 38 27 20 22 9 21 10 17 44 19 48 46 47 6 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.68 10 0.18 11 -0.18 12 0.27 15 -0.33 16 0.45 17 0.3 18 0.3 2 -0.57 20 -0.15 21 0.28 22 0.27 23 -0.15 24 0.26 25 0.69 26 -0.15 27 -0.15 28 0.08 29 0.06 3 -0.36 30 0.28 31 -0.04 32 0.11 33 0.18 34 0.18 4 -0.02 5 -0.81 51 0.15 55 0.15 56 0.15 57 0.4 58 0.37 6 -0.66 7 0.05 8 -0.49 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 5 4 9 29 31 32 rings 5 7 11 15 19 20 rings 6 19 20 23 26 27 28 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings 34 1 1 0 0 0 0 0 1 2