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6058803 2 17827912936650433650 636775 8 18131073765858664694 6673363 416 18341902905136467628 6700243 42 17915767321582612653 70634741 139 17313393365414379643 999808 66 15339123433184029326 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.59 26.4 3.43 1.66 38.22 1.81 -0.3 -15.37 -13.42 -7.92 -0.17 1.07 -0.48 -4.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1377.743 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 129 128 153 25 169 61 149 88 108 118 141 42 105 114 65 133 78 50 171 97 145 76 104 43 100 122 164 162 126 163 57 67 155 93 168 127 24 146 96 64 158 148 80 71 10 119 58 75 87 112 45 109 138 131 101 110 66 79 136 170 116 23 81 44 91 106 72 147 16 94 39 74 31 90 102 172 38 157 160 152 154 27 142 134 52 130 92 135 3 144 121 123 4 54 62 98 41 140 115 15 151 159 113 161 150 55 117 8 11 48 166 49 125 86 120 26 137 103 59 73 46 51 36 70 14 47 95 89 28 156 30 77 111 17 21 124 9 18 107 139 167 63 84 35 34 69 53 37 165 83 68 33 13 143 60 132 6 85 12 82 56 99 40 32 5 7 20 19 1 22 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 0.28 12 0.3 13 0.36 14 0.06 15 0.3 16 0.57 17 0.54 18 0.09 19 0.09 2 -0.22 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 0.62 31 -0.12 32 0.14 33 -0.3 4 -0.57 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 55 0.15 56 0.15 6 -0.66 7 -0.51 8 -0.8 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 7 10 14 15 rings 5 6 10 11 12 13 rings 6 18 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 33 2 1 1 0 0 0 0 1 4