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10879999025551695838 6327066 14 8935000369433492068 636775 72 9367052368398519817 636783 213 17986665081662824455 9980921 7 10952046737412434907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.6 32.97 6.15 1.2 20.15 2.08 0.24 -57.33 1.15 0.31 -0.28 -1.56 -0.34 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1452.312 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 106 87 131 75 78 24 63 85 105 126 120 84 40 65 116 67 41 96 71 133 72 127 15 45 130 70 111 88 74 47 79 59 91 86 97 31 81 123 34 135 21 20 121 73 129 99 134 29 76 101 9 66 33 37 112 114 35 124 3 42 10 102 48 68 104 110 80 51 32 94 56 12 49 58 23 13 7 57 122 55 28 100 54 62 44 19 14 77 125 64 95 82 46 52 103 132 83 128 108 11 5 18 39 109 60 98 16 50 92 118 90 22 89 117 6 17 26 38 113 107 25 115 61 69 36 4 119 93 30 27 8 43 53 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.24 10 0.37 11 0.37 12 0.1 13 0.64 14 0.19 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.77 2 -0.19 20 -0.15 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.42 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.79 7 -0.66 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 1 7 13 16 19 rings 6 12 14 15 17 18 20 rings 6 22 23 24 25 26 27 rings 6 29 30 31 32 33 34 rings 6 5 6 8 9 10 11 rings 34 0 0 0 1 1 0 0 1 1