69931170 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 21 21 22 22 22 24 24 24 25 26 26 26 11 14 12 36 13 37 17 44 11 15 18 15 20 16 42 43 18 25 23 25 23 51 52 12 27 13 28 14 29 17 30 16 19 31 32 33 20 21 34 35 23 22 38 39 24 40 41 26 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 5 12 27 1 1 12 2 11 13 28 1 1 13 3 12 14 29 1 1 14 1 13 17 30 1 1 16 7 15 19 31 3 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 2.7734 0.1609 2.5511 5.0413 0.5227 -1.2356 -1.242 2.0736 1.0718 -1.162 1.3759 1.2825 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3.1598 3.3676 -1.2724 -2.2943 -2.1589 -1.1894 -1.3735 -1.5123 -2.9608 0.5275 -0.1571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B10A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.0712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18262257563362427288 10930396 42 18049123853648500914 11115154 58 18202842137706163273 11578080 2 17559937853900230073 116883 192 18266743489304921409 11720765 8 18268410413673793445 12553582 1 18192459448624092842 12788726 201 18261110708109447145 13004483 165 18267579100893862947 13140716 1 18051436225059017034 13690498 29 17549011878175442462 13911987 19 18262534683543103846 17357779 13 18337117786558651554 17492 54 18336561507364479742 17539 30 17978789008914349941 17909252 39 18342728603312421717 19591789 44 17114131282557065034 20642791 13 18337101259746406808 20645477 70 18264495155693062763 221357 26 18335127697252813613 23559900 14 18337951319905252465 238 59 18122907800763146747 46194498 28 18335967758475028559 59682541 52 18339062866611887887 5969126 39 18268144271540282462 6913067 236 18271518724460901994 7164475 11 18121500155043991990 81228 2 18046079167742212096 9709674 26 17618797859878402718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.7 9.49 4.63 1.65 15.41 4.48 -0.7 -6.1 6.84 -3.46 0.83 1.82 -0.73 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 83 241 121 102 137 29 43 278 35 41 265 123 114 149 239 22 45 94 171 292 285 147 289 266 16 280 257 12 99 90 86 256 128 236 212 218 133 204 163 200 228 142 7 109 269 215 13 115 183 36 63 151 153 157 190 166 112 174 26 193 263 120 58 14 175 237 229 139 173 81 59 281 287 222 277 258 119 44 279 82 61 170 274 160 130 126 46 89 71 129 169 78 184 246 72 300 227 196 49 20 286 262 95 290 293 155 54 38 152 50 202 250 267 198 291 57 180 182 221 187 211 254 209 172 271 165 201 105 75 127 168 39 219 247 140 87 97 66 144 150 179 125 178 276 234 110 25 242 79 111 238 224 60 282 161 186 216 8 199 223 164 5 158 107 34 143 296 122 19 264 203 146 195 69 15 176 67 226 104 214 299 208 48 301 18 206 134 191 3 156 249 2 136 225 4 116 52 259 131 138 297 132 117 251 167 85 295 283 27 141 261 181 252 32 232 9 10 233 96 288 210 272 207 213 253 56 244 273 30 231 65 118 47 245 217 235 100 192 108 268 101 31 11 124 73 74 135 23 103 106 260 40 91 298 42 148 17 33 230 113 205 189 270 24 159 248 177 62 80 284 154 68 77 51 294 240 92 88 194 93 197 255 21 243 275 220 64 162 188 76 53 70 145 98 55 37 84 185 28 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.01 16 0.45 17 0.28 18 0.11 2 -0.68 20 0.23 23 0.41 25 0.47 3 -0.68 36 0.4 37 0.4 4 -0.68 42 0.36 43 0.36 44 0.4 47 0.15 5 0.05 51 0.4 52 0.4 6 -0.57 7 -0.99 8 -0.57 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 cation 1 7 donor 3 5 6 15 cation 3 5 8 18 cation 3 8 9 25 cation 4 19 21 22 24 hydrophobe 5 1 11 12 13 14 rings 5 5 6 15 18 20 rings 6 8 9 18 20 23 25 rings 26 5 4 1 0 0 0 0 1 3