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18266448997268579306 4015057 19 18117285757661821483 4058900 60 18341058513616372304 4149490 64 18333450942189409931 44317340 157 18335988563544763665 5171179 24 18046901589998199133 563151 97 18267293421444382487 6058803 2 18130222658860843737 6371380 46 18339371850606222084 6695519 79 18124061128347460875 6697151 62 17830431905443031039 9658208 31 18194700378239392932 9777508 108 17978521054726828210 9896288 288 17618776304070521416 9961470 85 18270116963358100048 9981440 41 18265055919603212929 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 701.04 14.74 8.17 1.52 34.01 12.06 -0.19 -14.93 -1.42 -15.92 3.87 -1.07 -0.78 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1527.808 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 95 70 73 58 25 27 51 71 67 97 93 86 60 33 80 63 64 88 81 39 23 94 66 18 28 6 15 69 90 49 45 92 14 40 5 74 53 41 59 57 21 38 30 26 24 78 62 83 76 29 48 87 35 50 11 42 96 46 68 44 56 75 20 13 7 77 36 17 65 72 10 31 47 98 16 3 84 55 2 89 34 54 79 37 99 52 61 22 32 9 19 4 91 82 85 8 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 17 0.05 19 0.58 2 -0.57 22 -0.15 23 0.28 25 0.41 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 0.28 4 -0.36 49 0.27 5 -0.66 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.03 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 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 17 20 21 24 rings 5 7 10 14 18 22 rings 6 18 22 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 36 1 1 0 0 0 0 0 1 1