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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01A989CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.3731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412265029830167838 10670039 82 18264216958208896390 10864689 126 18411141338349464172 10871710 139 18339924934381694687 11014199 57 17546728613599683246 11513181 2 17988650700423873262 12100795 323 18338233761022763996 13122387 1 18193837029266778916 13402501 40 18411134727766255448 1361 2 18410854318210634801 13773456 30 17757527691557266188 14081887 123 18410007728448089596 14117953 113 18337667504076822764 14468879 13 18335709312427566075 14840074 17 18263093256434064145 15297060 5 18271544056193649376 17977149 70 18268729255113561612 19930381 70 18122061996843012497 20764821 26 18410285879188496520 20765182 5 17763740288862839324 23536364 44 17119758093674600582 238 59 17545018430340883141 25265897 201 17843437113084920879 35225 105 18119528730478631758 463206 1 17618229849968112729 469060 322 17530678848630765878 474144 1 17679033843959412900 6287921 2 18124042221373609676 9543594 6 17978510068269758296 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.32 9.08 5.87 1.6 5.96 1.55 0.17 2.73 1.76 -0.57 -0.96 0.11 0.23 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1129.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 218 112 124 8 24 143 227 213 241 132 78 176 188 166 221 111 201 189 239 100 228 110 123 45 195 175 83 203 178 105 212 120 230 71 30 118 9 229 82 144 223 89 198 49 59 31 174 216 219 119 164 6 165 234 182 12 103 156 73 33 90 138 172 158 199 205 217 186 39 226 155 94 196 18 115 95 61 58 75 184 16 190 125 81 72 74 170 2 50 19 129 98 70 208 67 76 211 117 167 107 93 207 240 51 38 180 231 86 154 77 225 233 3 97 91 17 10 48 224 104 142 136 116 160 235 243 47 130 121 28 101 62 29 25 220 27 242 79 44 14 53 193 177 56 159 232 5 237 173 40 131 145 92 64 114 55 194 169 69 36 206 141 139 202 35 23 34 20 42 185 32 163 215 15 181 179 7 183 88 102 41 133 126 197 222 171 96 37 87 26 148 108 152 63 52 210 106 238 150 146 147 209 204 135 236 54 113 43 84 162 214 168 46 11 66 200 187 192 128 191 122 134 109 151 85 161 157 60 153 13 80 99 127 22 21 57 149 65 4 68 140 137 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.06 10 0.06 13 0.36 14 0.36 15 0.57 16 -0.02 17 0.44 18 -0.15 19 -0.14 2 1.5 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.37 28 0.37 3 -0.08 38 0.37 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.57 7 -0.85 8 -0.73 9 -0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 5 3 16 18 20 21 rings 6 19 22 23 24 25 26 rings 6 7 10 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 2