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6201320 215 13046210660510257583 6327066 14 18271247218192936582 636775 72 18334859390646416693 9962374 69 11819283290424049019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 655.17 40.48 3.77 1.08 25.64 0.12 0.26 -41.57 5.16 -6.69 -0.86 0.28 0.35 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1386.549 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 43 53 124 84 97 79 100 95 149 137 132 99 122 136 112 26 101 27 113 83 108 46 45 44 89 70 125 118 116 147 36 107 135 29 152 139 60 96 92 150 111 49 25 110 94 105 121 119 146 81 57 31 41 120 142 58 76 140 4 144 77 74 98 85 138 82 68 11 109 141 128 86 69 51 33 7 5 55 15 130 72 42 80 73 37 8 20 127 104 63 47 93 123 28 131 65 102 24 13 114 35 48 91 75 10 9 19 67 59 78 18 115 21 50 90 2 39 17 22 3 61 14 106 54 88 38 134 34 143 117 64 40 87 16 12 126 71 133 30 129 151 56 148 32 6 145 103 23 66 52 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.08 10 -0.55 11 0.37 12 0.37 13 0.3 14 0.3 15 0.1 16 0.57 17 0.24 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.08 24 -0.11 25 0.44 26 0.28 27 0.69 28 0.12 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.37 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.66 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 9 donor 5 1 8 20 24 25 rings 6 15 18 19 21 22 23 rings 6 28 29 30 31 32 33 rings 6 6 7 11 12 13 14 rings 34 0 0 0 0 0 0 0 1 5