60566430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 27 28 29 29 29 30 30 30 21 23 16 26 29 27 30 9 12 13 11 16 42 17 21 9 10 31 32 33 34 11 35 36 37 38 14 15 39 40 41 18 43 19 44 17 23 20 45 20 46 47 22 24 25 48 26 49 28 50 27 28 51 52 53 54 55 56 57 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -2.5906 1.3911 -3.1101 -5.7669 4.862 1.4201 -1.0509 3.7746 4.958 3.859 2.671 4.0694 5.6208 4.004 3.3461 0.8741 -0.4393 3.2155 2.5574 2.4922 -2.1912 -3.111 -1.1219 -2.6668 -4.4442 -3.5557 -4.8889 -5.3331 -1.7332 -7.1114 3.7355 2.8339 5.0692 5.8799 3.9144 4.7831 2.802 2.6083 6.1669 6.3647 4.9546 0.9173 4.5473 3.353 3.1642 1.993 1.8779 -0.8458 -1.6204 -4.8592 -6.3547 -1.5542 -1.4945 -1.0771 -7.59 -7.1723 -7.6688 2.8377 4.5336 -2.5671 -2.3868 -1.1754 2.8063 1.9643 0.941 0.2593 2.4712 3.1499 -1.9326 -1.8408 -3.3188 -1.2996 3.5378 3.0681 -4.072 -2.0527 -3.439 1.7502 0.6808 3.6747 -0.4422 0.7711 -1.4751 -1.3849 -0.2619 -2.5811 -2.2159 0.6295 0.6057 0.585 0.6102 2.7856 2.8054 4.2371 2.8514 -1.116 -2.5263 -2.3833 1.9967 -3.8606 -0.2271 -5.1514 -1.5606 -4.0254 4.5405 -0.4696 1.6284 -0.1217 -3.5203 -1.7705 -2.5859 -1.3571 -2.168 -3.1059 -1.8006 -0.4666 1.4514 0.6543 0.5267 1.0818 0.0832 1.0877 0.4047 1.0243 1.6994 -0.3478 1.5873 -0.2068 -1.3586 0.0329 -0.4783 -1.0767 -2.2284 -2.0875 -0.5346 -0.226 -1.5118 0.4718 -0.6261 0.7697 0.3696 -0.3283 1.8237 0.2096 2.1398 0.6379 -0.6363 0.8876 -0.0252 1.5108 1.6671 2.7513 2.2017 1.1671 2.2672 1.4343 0.5608 -1.5191 -0.9677 -3.0152 -2.7646 -2.0972 0.7576 -1.1473 -0.6647 2.3576 2.5207 0.9465 0.6924 -0.883 0.5199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C2B9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.1015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11828532 37 17822858713863898811 12202916 173 17692777460402711708 13383668 262 16376944985942902999 13402501 40 18410289229125668728 1361 2 18197775707413810043 1361 87 17696199101949424278 14725015 67 18334287656793545027 14940108 7 17269746198086417771 19301679 30 18339366370391469625 1979834 28 18270958084777834376 21315759 227 18193548979127609564 23572383 38 18266730286591044276 3044373 233 18268723713799316730 404807 14 18126015862542937771 437795 96 18338229478851199450 4394409 98 16313565300074137772 4435113 14 18334579048875732553 445580 102 18270959021597376948 49967989 163 17046566873253008926 5309563 4 18342741810473935316 86090 222 18128549339117200820 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 13.96 6.46 1.82 7.74 2.84 0.38 -13.02 -2.82 -2.88 1.08 -1.19 -0.52 4.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1231.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 49 289 29 219 65 248 208 161 199 125 25 196 140 214 228 260 101 115 246 197 52 59 279 3 106 210 265 43 114 252 186 288 21 261 2 86 159 151 131 296 64 12 147 183 230 207 113 66 57 83 173 11 274 20 103 48 92 181 16 98 187 156 157 46 116 8 130 160 242 253 141 75 169 306 97 188 104 138 108 139 24 79 32 31 281 256 9 94 233 302 135 211 283 222 237 278 60 109 263 95 82 112 285 272 56 172 170 53 120 162 255 13 136 164 126 297 224 266 18 171 166 182 34 142 227 241 163 84 17 117 191 153 238 93 35 155 158 70 144 284 146 223 74 102 88 58 206 6 229 287 149 277 99 41 39 249 193 294 85 78 251 236 7 212 128 295 123 148 269 132 23 127 73 300 209 259 201 55 19 36 216 258 271 91 89 145 167 61 304 152 28 105 203 45 198 234 232 247 119 226 90 129 298 14 27 71 69 215 299 37 205 107 276 122 290 87 301 175 235 273 243 81 133 168 286 240 180 80 195 176 268 38 280 15 100 192 264 267 217 218 44 4 165 220 231 275 190 239 305 177 22 42 189 174 213 77 221 110 111 124 150 194 282 68 270 76 293 185 62 291 154 244 47 262 10 67 54 137 245 257 63 50 33 143 184 5 254 134 96 179 72 40 178 200 26 118 51 303 250 204 292 225 30 121 202 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.08 11 0.3 12 0.1 13 0.37 14 -0.15 15 -0.15 16 0.72 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.33 22 0.05 23 -0.11 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 4 -0.36 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 -0.84 50 0.15 51 0.15 6 -0.73 7 -0.57 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 17 21 23 rings 6 12 14 15 18 19 20 rings 6 22 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 2