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15575011601867831799 563151 248 16986876985430410208 57527585 103 17902482940897411416 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 722.67 10.33 7.38 3.6 2.46 4.99 7.51 -20.74 -5.25 -4.48 -6.61 1.93 0.67 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1553.117 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 398.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 17 23 76 26 55 36 48 29 64 42 57 14 37 75 66 18 65 4 61 49 21 63 7 54 44 6 39 25 40 69 72 78 12 5 73 22 32 52 74 9 41 53 68 10 20 45 51 31 24 38 67 16 62 46 27 30 34 8 35 28 58 71 2 56 47 77 33 19 60 11 50 15 59 3 70 13 43 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.34 10 -0.63 11 0.06 14 0.3 15 0.3 16 0.57 17 0.42 18 0.12 19 0.3 2 -0.34 20 0.57 21 0.57 22 0.18 23 0.3 24 0.09 25 -0.15 26 0.06 27 -0.15 3 -0.34 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 1.16 4 -0.57 49 0.37 5 -0.57 50 0.15 54 0.15 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 8 -0.48 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 4 23 28 29 30 hydrophobe 6 18 22 25 27 31 32 rings 6 24 33 34 35 36 37 rings 6 7 11 12 13 14 15 rings 6 8 10 17 18 19 22 rings 38 1 0 1 0 0 0 0 1 5