15993 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 5 5 6 8 11 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 30 6 7 8 9 7 10 11 12 10 13 14 15 22 23 21 38 25 43 44 45 46 23 26 27 27 28 26 30 29 30 29 41 42 22 24 31 25 32 24 33 34 35 36 37 28 39 29 40 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 21 5 24 22 31 2 1 22 4 21 25 32 1 1 23 4 16 24 33 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 2.5904 3.7649 1.8963 -0.8531 -1.9167 1.5492 3.7666 3.2993 1.9838 2.5689 3.1586 5.0828 1.1885 0.6512 2.844 -2.7714 -4.1018 -0.993 -1.4292 -3.3861 -1.5916 -0.367 -2.2899 -2.6866 0.4411 -2.1583 -3.936 -2.9978 -2.5964 -0.7106 -1.4646 0.2828 -2.6611 -3.6939 -2.6529 -0.1573 0.8086 -1.892 -4.6196 0.2182 -3.0724 -4.2569 2.8325 3.7399 0.778 0.1225 -1.3427 0.8157 1.6222 -1.621 -4.4888 -1.7943 -0.5713 -2.7212 -0.5506 0.6135 1.8887 1.2012 2.7311 0.7767 2.1676 -0.3032 1.4866 0.4103 2.635 3.8907 -3.7555 -2.8851 -1.6214 -2.744 -2.6148 0.5759 0.2918 1.6769 2.7337 1.4962 -4.4738 -3.3045 -1.8042 -3.1147 -2.4056 -2.1 -3.5545 -3.8876 -0.1934 1.4574 4.6455 3.9672 -3.3053 2.2457 3.517 1.1569 -1.5908 0.0299 2.1658 0.995 1.4135 -0.4374 -0.7964 -2.0542 -2.7125 1.0971 -1.0162 0.6345 1.2269 2.7543 3.1932 0.5358 0.4225 -0.9582 -1.862 -1.2959 0.2346 0.496 0.932 -0.016 -0.7657 -0.3144 0.9506 -0.3702 -1.1812 -1.7104 -0.5794 1.2726 1.9477 0.1968 -1.0584 -1.5232 -1.1899 2.1765 1.6338 -2.2675 -1.8908 -0.7881 -2.6891 -1.7209 1.6464 3.4877 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003E7900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -13.4925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.091 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18412271605641226913 10366900 7 18202001074664421956 11370993 70 18263082123863054429 12633257 1 18411979195577397928 13402501 40 18343305885444686904 14251757 17 18267313032085688108 144659 39 18265871671606269120 15840311 113 12902383466991833389 19930381 70 17416977118868758175 23536364 44 17333111731968923678 238 59 17631712937863492716 3187 122 17976250567257691883 35225 105 17389623567165996492 3524813 1 18265347113574163503 484985 159 16526307936626836178 495365 180 17904741307679026005 508706 21 18411419548606989806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.6 7.25 4.98 2.4 3.67 2.68 -0.71 -3.17 -0.13 -3.43 0.16 1.96 -1.13 3.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.783 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 130 288 68 189 331 231 150 221 241 255 44 78 328 119 120 132 177 260 64 343 303 316 157 302 30 172 39 309 293 212 22 306 313 136 16 45 310 5 46 89 141 203 179 276 311 159 106 182 164 69 181 134 161 232 147 277 204 112 192 198 137 57 228 206 315 114 259 236 230 178 92 11 54 8 247 71 244 14 256 297 237 305 197 229 84 209 27 108 76 258 113 323 154 317 145 126 82 325 167 254 307 304 135 88 25 155 77 33 61 222 166 36 91 125 214 227 43 294 210 127 17 21 338 9 131 312 28 281 129 96 151 83 139 252 219 224 296 48 24 144 233 250 118 67 314 143 243 267 121 218 200 98 146 173 174 326 31 97 175 295 148 217 32 269 3 320 156 176 41 149 140 79 56 194 153 263 246 226 290 344 162 19 301 327 223 275 62 6 279 66 117 215 105 196 34 18 63 216 213 87 171 165 40 180 169 225 324 298 115 265 284 332 185 253 123 20 7 272 26 282 300 299 47 52 93 124 50 51 335 158 336 208 116 238 308 111 291 340 94 285 286 42 163 322 4 321 72 101 292 270 37 55 330 202 103 133 142 15 186 104 65 99 278 86 74 58 60 248 329 187 168 12 257 280 242 319 239 268 211 266 207 342 245 73 334 2 205 95 81 80 107 199 100 337 49 318 152 195 160 13 184 261 345 183 90 110 75 274 191 234 128 264 53 339 29 251 235 240 23 271 283 85 122 273 201 262 59 138 102 35 193 190 170 109 249 10 38 287 70 289 188 333 341 220 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.51 10 -0.54 11 -0.77 12 -0.7 13 -0.77 14 -0.77 15 -0.7 16 0.05 17 -0.57 18 -0.57 19 -0.62 2 1.51 20 -0.9 21 0.28 22 0.28 23 0.54 25 0.28 26 0.11 27 0.04 28 0.23 29 0.41 3 1.51 30 0.47 38 0.4 39 0.15 4 -0.56 40 0.15 41 0.4 42 0.4 43 0.5 44 0.5 45 0.5 46 0.5 5 -0.68 6 -0.55 7 -0.54 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 20 cation 1 20 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 3 16 17 27 cation 3 16 18 26 cation 3 18 19 30 cation 4 3 13 14 15 anion 5 16 17 26 27 28 rings 5 4 21 22 23 24 rings 6 18 19 26 28 29 30 rings 30 3 3 0 0 0 0 0 1 3