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59682541 52 14418131782539280832 6898599 12 11314610726035449472 9831232 110 18262235521827504750 9937071 3 18334857255968004195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.25 30.64 3.32 1.41 39.92 1.4 0.08 32.89 6.88 -4.82 0.3 -0.11 0.13 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.718 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.4 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 104 110 47 113 24 79 60 33 63 111 68 64 27 40 97 89 17 102 29 106 105 82 36 90 39 48 76 38 58 56 67 86 81 87 112 49 72 108 25 9 51 99 95 22 88 98 6 28 53 21 100 92 59 42 4 43 46 61 96 101 5 91 84 71 34 10 26 93 12 13 23 57 75 103 15 70 74 109 31 50 94 32 52 41 16 55 20 73 78 69 2 65 83 44 77 80 19 37 35 54 14 45 11 85 107 66 3 7 62 18 30 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.15 11 -0.15 12 0.04 13 0.23 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.57 22 0.34 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 0.32 8 -0.14 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 5 9 12 13 rings 6 12 13 17 18 19 20 rings 6 23 24 25 26 27 28 rings 6 8 10 11 14 15 16 rings 28 0 0 0 0 0 0 0 1 3