4640649 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 58 59 16 9 8 7 7 7 7 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 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 2 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 15 16 17 18 18 19 21 21 21 22 22 22 23 23 24 24 25 25 26 27 27 27 29 29 30 30 30 31 31 32 32 34 35 35 35 20 27 33 28 6 15 20 14 15 14 8 16 40 17 19 20 28 29 53 12 13 36 37 14 38 39 16 17 18 21 22 19 23 24 41 42 43 44 45 46 25 47 26 48 26 49 50 28 51 52 31 32 33 34 35 33 54 34 55 56 57 58 59 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 58 59 -1.1541 4.4214 1.9018 -1.9921 -2.4996 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-1.8973 -3.0556 -2.9956 1.7101 1.6821 -0.0193 -0.8097 -1.3702 0.9452 -1.7684 0.5471 -1.2317 2.7003 2.2551 2.1524 3.4544 -2.482 -1.1819 0.3874 -1.0795 1.5406 0.1467 1.3837 -2.0781 -1.867 -3.9137 -3.8074 2.2677 0.7134 -0.3796 -2.125 2.0117 1.3045 -1.9974 -0.3946 -1.6366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0046CF890000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.6664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 18272356590601647309 11513181 2 17628359264823671598 11578080 2 17751926814191489393 12156800 1 14108719516135668600 12422481 6 17187877722398849475 12712778 12 18411411839757495520 13761468 95 17900017986204235548 14114207 22 17173174674885580042 14279260 333 16757808782853532606 15448158 6 17623035772749344738 20764821 26 17980230533362663098 20775438 99 17195689674760674415 20775530 9 17478342288802120106 21344244 181 18197198460205097367 26353 1 17034719072415595993 3027735 51 18269278958523250264 3298306 158 18335411348865293783 35225 105 18188770694344570606 4394409 98 18263347115345814760 4409770 3 18338813298477616058 45266715 3 18128228187322228496 9831354 38 17264716624316570998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.12 8.72 7.14 3.17 9.43 12.06 0.45 -7.12 8.23 -1.71 -2.28 -1.58 -1.83 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1472.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 10 252 183 256 115 208 246 42 241 14 55 282 273 135 37 61 186 75 263 36 157 89 179 132 76 38 274 207 26 1 84 243 248 139 198 45 62 206 30 258 268 8 245 190 34 199 166 103 102 137 250 265 145 178 277 104 187 227 2 240 261 105 194 123 284 40 229 66 28 205 77 160 184 267 141 165 239 255 113 155 216 60 68 280 218 225 133 219 51 74 196 57 177 3 23 188 35 260 221 53 109 201 17 209 278 223 18 200 185 272 114 116 80 129 285 266 193 13 88 65 31 174 204 20 210 159 172 175 182 234 197 276 16 70 106 224 131 247 33 6 257 48 95 56 134 279 168 202 92 83 230 78 286 43 214 11 142 211 213 85 39 242 50 64 222 12 238 287 176 101 228 128 288 232 191 156 148 24 19 67 107 262 100 281 69 94 253 235 124 251 25 93 130 271 147 215 5 254 140 163 111 46 49 220 125 122 233 136 27 81 149 153 9 259 249 237 264 164 244 98 96 231 195 170 7 126 82 119 154 226 162 181 97 87 71 269 72 127 118 138 283 15 59 90 180 158 110 161 22 236 192 63 212 203 152 121 108 21 151 86 146 189 120 52 4 58 167 47 275 44 169 150 91 54 143 73 117 99 32 270 217 173 79 112 29 41 171 144 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.37 10 -0.55 11 0.18 12 0.18 13 -0.18 14 0.34 15 0.13 16 -0.33 17 0.11 18 0.05 19 0.18 2 -0.19 20 0.6 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.29 28 0.57 29 0.12 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 0.14 4 0.56 40 0.27 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 53 0.37 54 0.15 55 0.15 56 0.15 6 -0.71 7 0.3 8 -0.71 9 -0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 3 acceptor 1 7 donor 1 8 acceptor 3 4 5 15 cation 3 4 9 20 cation 3 5 6 14 cation 5 4 5 6 14 15 rings 5 7 8 13 16 17 rings 6 18 19 23 24 25 26 rings 6 29 30 31 32 33 34 rings 6 4 9 15 18 19 20 rings 35 0 0 0 0 0 0 0 1 2