61030629 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 8 8 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 8 10 20 7 9 25 9 19 15 33 34 20 35 36 8 21 22 23 24 11 13 14 12 26 16 20 15 27 17 28 18 19 29 18 30 31 32 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 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 -1.9709 5.1288 0.5254 1.9363 -5.594 6.5228 0.2502 -1.2343 1.7943 -3.2283 2.8459 4.1255 -3.7638 -3.9814 -5.0524 4.3118 -5.2699 -5.8056 3.1947 5.2648 0.8007 0.5384 -1.4327 -1.5101 -0.2394 2.7118 -3.171 -3.6139 5.2672 -5.8592 -6.8114 3.2852 -6.5282 -5.0486 6.721 7.3359 0.9618 1.8793 0.079 -1.7917 -2.2037 0.0705 1.4703 1.7485 -0.4755 0.5864 0.3677 -0.1748 -0.6098 1.3981 -0.9944 -1.5248 1.0134 -0.1826 -2.2834 0.6657 2.1208 1.7083 2.8088 1.511 -0.5448 1.4207 -1.2381 2.3503 -2.0317 1.6483 -0.4704 -3.3413 -2.4829 -2.7927 -0.9048 0.6365 -0.6683 -0.5911 0.3777 0.6136 -0.8965 -0.3833 0.1036 0.2669 0.3394 -0.3067 0.0183 -0.024 -0.7843 0.5417 -0.4137 0.2523 0.9126 0.4348 0.5628 -0.3556 0.7929 -0.9275 0.0732 1.3031 0.6092 -0.2008 -1.445 0.9126 0.2438 1.5679 0.7298 0.7863 -0.628 -1.5116 -0.2004 -0.6054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A340E500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17967253096272148482 10299344 5 18342179968516314987 10595046 47 18410856559676985712 10912923 1 18411699855093795369 11045515 52 18188207611290199445 11545043 162 14117507783769297791 12107183 9 17619914954838343681 12236239 1 18343305855280026740 12596602 18 17703511077137751401 12788726 201 17703515367926209489 13167823 11 18338515235851846651 13533116 47 16733255760728883784 14251764 18 18273498962551569185 14341114 328 18341050735620041523 14528608 73 18409169926499849020 14576447 43 18409725170986308238 146900 427 18342174483959389352 14787075 74 18334575754440683112 15142383 8 13614245845865022466 15196674 1 18410008797820982859 15250474 111 18339911641690314307 15531645 54 10807937063499657904 15537594 2 18413388735351464287 16993438 75 17896329193160160995 17492 89 18122059806694599498 17834072 33 18411700980290941048 17844677 252 18262805051254488020 19377110 9 18410286978731799552 19489759 90 12251903698536574885 20281475 54 18411693266930643001 20645477 70 18263083228339783114 21054139 6 18408601483209532950 21774942 28 13696404661606916623 220451 1 18341337721076599465 22950370 63 18343019973824944161 23035841 295 18272936003069021332 23402539 116 17022902315935661837 235170 7 16153703172806253527 23522609 53 18198370448647104625 23559900 14 18270388508386272409 314194 84 18409168818213449675 351380 180 9439400229131981635 351380 3 18201996642558618911 4325135 7 18335139786773322796 5104073 3 18267296543574565744 5312625 73 18409166636486464896 6913067 236 17676195888584316732 7062679 117 18410857681058984899 7495541 125 18131344211691330792 9981440 41 8574712425520331669 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.93 16.54 2.08 0.84 0.46 0.61 0 1.95 -1.33 -0.1 0.03 0.48 0.07 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 271 41 227 258 68 263 160 223 168 14 260 23 245 255 43 281 265 35 8 116 246 254 28 203 243 34 30 282 292 95 290 133 240 46 178 179 120 270 118 261 7 259 10 151 79 163 96 55 58 231 33 100 9 185 148 186 221 16 233 60 152 61 192 76 154 274 13 209 276 294 236 244 279 125 105 267 106 249 115 234 180 53 50 287 89 253 3 228 226 77 6 196 269 31 201 222 64 59 153 225 12 167 71 4 109 202 275 177 207 62 5 252 112 257 37 18 193 250 286 162 210 285 239 91 141 293 262 93 205 273 70 129 182 90 150 49 22 26 232 208 212 73 149 171 121 119 25 39 157 188 166 229 216 174 85 66 176 131 200 191 117 218 21 42 164 172 122 78 139 147 102 123 104 27 197 268 206 158 84 137 57 82 195 214 136 140 156 256 74 127 278 145 169 277 204 63 219 211 266 135 75 284 40 175 198 241 20 142 280 24 143 190 173 52 103 183 56 2 251 194 19 264 110 65 170 238 283 199 88 235 237 92 146 126 224 184 132 187 111 189 98 217 181 54 94 213 44 15 247 128 99 295 86 272 248 134 159 108 107 81 220 230 67 165 51 161 144 242 80 11 138 32 215 29 83 288 113 69 289 17 45 38 36 124 48 114 291 130 101 87 72 97 155 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.36 10 0.08 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.54 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.37 36 0.37 4 -0.62 5 -0.9 6 -0.8 7 0.37 8 0.28 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 donor 3 3 4 9 cation 6 10 13 14 15 17 18 rings 6 4 9 11 12 16 19 rings 20 0 0 0 0 0 0 0 1 4