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40 17896044406604973154 57527295 17 18195242454747058574 6086070 43 18128792232824997205 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 703.33 10.59 5.74 2.64 12.02 1.47 1.02 -3.32 -8.08 -3.3 4.46 -2.51 0.11 -2.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1571.472 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 62 34 28 38 61 42 50 44 10 58 18 22 46 54 36 31 60 35 32 15 23 20 26 57 48 19 59 29 14 47 27 40 2 56 39 7 11 21 6 17 49 55 52 3 53 4 13 24 12 41 33 45 16 5 37 9 51 43 8 25 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 14 0.5 15 0.57 16 -0.14 17 0.12 19 0.63 2 -0.57 20 -0.15 21 0.18 22 0.53 23 0.31 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 0.05 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.01 4 -0.73 48 0.37 5 -0.48 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 59 0.15 6 -0.63 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 5 3 29 34 35 36 rings 6 17 21 24 27 30 32 rings 6 18 23 25 28 31 33 rings 6 5 6 17 19 21 22 rings 6 7 16 18 20 23 26 rings 6 8 9 10 11 12 13 rings 36 1 0 1 0 0 0 0 1 2