57771035 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 9 8 8 8 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 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 6 6 6 7 8 8 9 10 10 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 19 8 14 9 16 11 28 7 17 7 9 10 12 11 12 13 11 30 31 17 34 15 32 33 23 24 19 20 35 21 22 27 21 22 36 37 38 25 39 26 40 29 41 29 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 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 5.4132 -3.2018 2.9025 -1.7377 0.5996 0.7823 0.0466 -1.8931 2.1248 0.173 -1.1624 -1.2872 2.6975 -4.1538 -5.467 4.0345 1.8985 6.3158 5.2934 3.9162 6.434 5.0569 -6.3989 -5.7556 -7.6198 -6.9765 7.5348 -1.6613 -7.9086 0.7327 -1.8655 -3.819 -4.267 3.729 2.2907 2.9428 7.4088 4.9517 -6.1849 -5.0361 -8.3454 -7.2011 7.7522 8.4046 7.4014 -2.1669 -2.1635 -0.6172 -8.859 0.3989 0.0815 0.0635 -1.9067 2.9382 0.7388 1.753 0.2809 0.9937 -0.4868 -0.7137 1.4993 2.2141 0.9745 0.2633 -0.3754 3.1442 -1.261 -0.1964 -0.9973 -0.6392 -1.44 0.3007 -0.4351 -0.3603 -1.0962 -1.736 -2.9418 -1.0587 -1.2743 2.2693 1.3366 1.8499 2.4521 4.1169 -1.1539 -0.4958 -1.9267 0.8397 -0.4737 -0.3316 -1.6406 -2.7728 -1.1178 -1.6816 -3.8263 -2.6362 -3.1978 -1.5736 -2.2756 0.729 -1.1704 -0.5455 0.7342 -0.2334 0.4147 0.4066 -0.5443 -0.5517 -0.2313 0.723 -0.2162 0.1541 0.0082 -0.5077 0.417 0.8316 -1.081 0.7355 -0.4114 1.405 1.0451 -1.1642 0.9098 -1.2996 1.5474 0.4335 -0.2626 -1.0523 1.2315 -0.8276 0.8052 -0.4508 0.6953 1.1922 -0.8697 2.371 1.9642 -1.9778 1.7174 -2.2122 1.2719 1.3006 2.6333 0.0366 1.3568 0.6399 -0.3679 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0371841B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.9895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12535627181037115485 10050765 1 18125158488048589379 106641 1 17918267663301422464 10670039 82 16298378025438549781 11297750 10 18336533959239807132 11456790 92 18341342132614843721 11646440 116 17989492909182099665 11991303 11 17386289917332605355 12166972 35 18335424586445734309 12236239 1 18041564642282295480 12516196 113 18273496754173520296 12788726 201 18337967684068604584 13685833 64 18411418410118733872 13782708 43 18260547836103675239 13862211 1 18413388726639924421 14068700 675 18272651238227250257 14251764 18 18341613732612277397 15131766 46 16300380399221299974 15183329 4 18410576201919273487 15198563 99 15574986222663805727 15849732 13 17632293471412939709 16993427 108 18264192639845844210 19319366 153 17894345567083439154 20028762 73 17989489628075427847 20567600 234 16558741347929487088 21267235 1 18341336608964925772 22311459 1 18412265025508716335 22956985 138 17838626552704971078 23522609 53 18120407347823969485 23559900 14 18269273628595183017 24771293 8 17917709102166722496 27425 322 13624110762973702370 3004659 81 18343027713150517277 3178227 256 18337403690385084211 335352 9 18412549837701039407 3383291 50 18412544310337436843 3411729 13 17987510593620127584 397830 11 14333117615982524477 4073 2 18119811575497447632 4098825 35 16370723708491567494 5104073 3 18129950112709828299 5758199 1 10809342243939792261 59682541 52 15502373396907404202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.94 21.43 2.5 1.31 14.68 1.04 0.22 -11.67 -1.11 -1.6 -0.65 -0.98 -0.21 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1250.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 141 24 297 272 173 189 258 290 247 61 77 6 251 36 307 192 306 301 245 163 291 221 256 248 224 186 152 266 269 208 198 305 270 148 231 33 249 179 310 199 54 302 237 159 202 89 205 175 232 255 171 228 26 170 257 20 185 108 149 276 193 101 188 22 68 129 285 70 169 106 227 203 178 281 113 293 187 303 144 194 142 30 136 74 73 147 274 97 18 241 66 111 262 37 225 191 29 134 190 181 121 233 58 119 59 5 172 279 115 120 263 220 236 298 105 118 112 292 164 244 210 180 294 184 117 133 296 64 161 130 268 137 104 100 40 206 168 259 124 167 230 56 209 284 93 55 197 207 151 204 275 135 2 114 78 261 116 53 27 311 200 139 162 92 110 99 123 216 107 217 299 153 215 283 131 300 28 84 183 286 280 304 122 160 229 226 234 157 94 57 308 267 223 156 7 154 60 250 103 278 246 71 176 218 240 265 43 91 23 49 42 88 287 219 239 252 128 195 85 8 289 4 201 212 158 32 182 295 62 260 211 25 102 282 166 242 127 17 235 95 52 65 47 138 165 75 214 82 253 264 35 96 3 39 273 98 86 81 196 140 34 11 10 243 51 238 213 44 15 309 145 150 63 19 45 48 90 50 76 46 254 67 222 9 87 38 21 155 69 14 109 12 80 277 13 16 83 31 143 79 72 125 288 126 177 41 132 174 271 146 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.42 15 -0.14 16 0.08 17 0.16 18 -0.14 19 0.19 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.28 29 -0.15 3 -0.17 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.62 7 0.31 8 0.08 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 15 23 24 25 26 29 rings 6 16 18 19 20 21 22 rings 6 5 6 7 9 13 17 rings 6 6 7 8 10 11 12 rings 29 0 0 0 0 0 0 0 1 1