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6698420 124 18186802521935194802 9831232 110 17845379860401910830 99344 41 18412262822459226662 9980921 7 18186796947664010285 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 677.77 29.4 4.46 1.2 15.02 3.35 0.02 24.7 -2.92 -4.68 0.86 -0.8 -0.18 -4.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1466.946 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 27 68 36 50 73 31 63 17 43 57 59 6 29 24 51 55 64 26 49 14 60 79 70 18 76 46 71 42 35 9 77 56 52 75 37 72 38 69 34 44 28 5 30 65 12 74 33 67 48 11 2 19 23 32 41 47 39 20 21 78 3 16 66 15 7 22 40 61 54 53 62 45 25 8 58 80 13 4 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 0.14 15 0.57 16 -0.14 17 0.3 18 0.3 19 0.37 2 -0.36 20 0.37 21 -0.15 22 -0.15 23 0.72 24 -0.15 25 -0.15 26 -0.15 27 0.31 28 0.41 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.28 35 0.28 4 -0.66 5 -0.84 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.4 62 0.4 7 -0.62 8 -0.9 9 0.06 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 donor 4 5 6 7 23 cation 6 16 21 22 24 25 26 rings 6 27 29 30 31 32 33 rings 6 4 5 17 18 19 20 rings 6 6 7 23 27 28 29 rings 6 9 10 11 12 13 14 rings 35 2 2 0 0 0 0 0 1 3