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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD6C8700000039 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18336834095974973813 10554248 39 13973975294645137652 11399510 152 18413105057510549482 11456790 92 18043549385879046787 12539747 72 18341326678737080096 12717326 150 15575539251152484922 13782708 43 16298934489986533950 14017579 89 17749673995753105171 14040221 275 18269289984141882786 14705955 166 18272358806719778530 15338160 23 18272926103190913012 15722582 15 17846509114408802608 16067689 391 14201386171530486568 16114785 44 17988353802514858759 18603816 31 16153696609831903149 4616759 239 18188477051799597467 5080951 261 18113614560923866045 5104073 3 18267004104416941806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.79 20.99 7.86 4.26 52.52 5.93 3.24 3.61 27.03 -25.59 5.97 1.55 -1.63 2.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1755.74 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 460.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 57 63 70 164 201 52 110 68 129 130 47 99 124 29 186 206 195 136 132 133 176 152 73 62 174 194 139 172 105 123 108 189 191 109 170 55 144 44 131 149 175 31 155 121 192 113 91 171 42 89 22 111 196 90 66 140 15 167 147 72 61 146 112 200 134 187 81 193 141 208 93 203 60 50 153 107 21 128 46 154 100 178 166 94 98 184 116 88 74 115 65 80 157 210 118 30 142 39 26 69 148 24 159 190 104 96 114 179 95 35 156 77 67 38 151 76 14 59 204 97 10 36 71 75 33 58 82 51 120 84 150 18 103 85 198 138 207 40 122 102 205 135 45 161 211 127 83 87 162 32 28 92 53 163 202 25 79 182 126 13 199 64 209 197 48 188 37 12 158 1 173 56 17 143 125 169 117 185 86 3 165 137 43 16 2 183 23 34 168 78 181 119 19 8 9 160 101 180 11 20 54 27 5 145 4 106 41 177 7 49 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.12 10 0.05 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.27 2 -0.08 20 0.71 22 -0.24 24 0.28 25 -0.15 26 0.28 27 0.28 28 -0.15 3 -0.56 30 0.44 31 -0.15 32 -0.15 33 0.09 34 -0.15 35 0.11 36 0.63 37 -0.15 38 0.14 39 0.04 4 -0.57 40 -0.15 41 -0.15 42 0.16 5 -0.43 53 0.37 6 -0.57 69 0.15 7 -0.02 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.81 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 cation 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 17 18 19 hydrophobe 5 10 22 25 28 29 rings 5 2 39 40 41 42 rings 5 3 21 23 24 26 rings 5 7 11 35 37 38 rings 6 25 29 31 32 33 34 rings 6 8 12 13 14 15 16 rings 42 1 0 1 0 0 0 0 1 2