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18200586029681239904 4015057 19 18058997472081814265 4073 2 18334297595695884706 4403749 210 18130494340880044534 44062 13 18412544322936891139 5104073 3 18341606057864273466 5265222 85 18335713766561417438 57527293 21 17843696701546483567 59755656 215 18338235951566880860 59755656 520 18338229372062222405 6086070 43 16630231597745452537 6669772 16 18197501723677949631 6698420 124 18201722800314365425 9995097 60 18342738511833290728 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 594.56 17.44 3.92 0.97 17.85 2.91 0.13 1.37 -0.02 -6.52 0 -0.39 -0.04 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1289.511 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 71 66 50 16 60 68 63 41 3 70 38 56 59 18 36 73 67 72 54 51 29 26 61 69 17 40 30 48 23 62 35 25 55 43 65 7 57 49 31 33 64 6 24 44 53 20 19 32 21 11 37 58 52 2 47 27 14 39 34 9 28 13 45 12 42 8 5 10 46 15 4 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.53 10 0.14 11 -0.14 13 0.14 15 0.3 16 0.08 18 0.62 19 0.03 2 -0.57 22 0.62 23 0.45 24 0.54 25 0.09 26 0.18 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 49 0.45 5 -0.47 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.43 7 -0.12 8 -0.63 9 -0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 17 20 21 hydrophobe 6 25 26 28 29 30 31 rings 6 5 9 11 16 18 19 rings 6 7 8 23 24 25 26 rings 6 9 10 11 12 13 14 rings 31 0 0 0 0 0 0 0 1 95