70354198 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 7 7 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 7 14 10 4 5 10 16 7 8 17 6 18 19 9 20 21 12 22 23 24 11 25 26 27 28 29 13 30 15 31 15 32 33 1 2 3 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 2 1 1 1 1 3 4 5 10 16 3 1 4 3 7 8 17 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 -1.9616 2.6074 0.8222 -0.5475 1.3545 2.7047 -1.6314 -1.0641 3.2231 1.8242 4.5812 -2.2156 -3.2025 -2.9248 -3.5698 0.6936 -0.389 0.6322 1.4588 2.5946 3.4539 -2.0491 -0.3952 -1.1635 3.3081 2.5108 4.5269 5.3253 4.9309 -1.9245 -3.6845 -3.1744 -4.3365 0.0243 -2.8293 -0.9271 -1.3272 0.4105 0.8255 -0.2746 -2.6732 2.1137 -1.9928 2.5068 0.313 1.2689 0.958 1.6033 -0.809 -1.4652 1.213 0.3265 0.9673 0.0404 -2.9101 -3.498 -2.6555 1.9825 2.9285 2.6735 1.7269 3.4317 0.0483 1.7527 1.183 2.3456 -1.1116 0.1473 -0.2736 0.3613 0.2975 -0.3049 0.1648 -0.1789 0.3364 -0.0363 -0.2228 1.2753 1.062 -1.2796 -0.2368 -1.3579 1.4408 0.1077 1.3876 -1.3868 -0.1555 0.24 0.0859 -1.2702 1.4214 0.1624 -1.3034 -0.0321 0.2464 2.2859 1.9062 -2.3112 -0.4268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431851600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.8847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11725454 13 16808098447410225373 13134695 92 17830447289478042294 13380535 21 18336275603759885510 14123255 52 18410857685159111200 14250199 8 18196931076499035413 14614273 12 18191301782949276647 15295992 7 17826523167154687921 15342168 16 18409453583241182061 15775835 57 18273215274891474733 16945 1 18052262786956550271 1741750 31 18341895237864729808 17834072 32 18264490757515540140 1813 80 17554899771684721326 18186145 218 18270965622381823151 18219364 16 18337961210777669833 20510252 161 17837210742156377264 20671657 1 18410578340586152886 21501502 16 18412257354639304839 21524375 3 18264768938304244250 21639500 275 18266453213876761887 2255824 54 18269552732734245262 23175994 123 17903363597659851534 23559900 14 18130237051460380636 25 1 18413674612516659536 27216 239 18114747169232151401 2748010 2 18262249845358988967 283562 15 17906449179743832178 305870 269 18409167753277798866 3071541 12 18339645542864711222 3286 77 18117004277936312855 474 4 18340763737162219281 74978 22 18340488859187183983 81228 2 17187564387269365858 84936 182 18201430355273508832 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 298.73 7.03 3.13 1.02 4.02 1.56 0.01 -6.57 0.24 2.52 0.01 -0.9 -0.28 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 593.484 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 174.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 423 337 385 501 288 237 117 345 67 79 16 189 160 394 285 240 12 316 15 104 474 465 455 13 354 459 437 246 324 220 331 509 78 91 481 162 42 460 152 200 359 320 6 134 203 271 520 187 125 301 11 387 36 311 40 284 243 44 9 245 386 7 145 327 190 87 524 219 338 19 286 96 142 4 97 395 208 494 161 308 265 198 482 227 55 60 20 356 469 521 518 480 348 110 332 148 407 99 380 397 3 43 133 25 70 157 21 177 151 39 276 2 23 230 353 126 251 442 210 123 304 174 101 17 41 218 262 180 313 82 63 33 107 138 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.62 10 0.36 12 -0.15 13 -0.15 14 0.16 15 -0.15 2 -0.56 3 0.2 30 0.15 31 0.15 32 0.15 33 0.15 4 0.14 7 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 8 hydrophobe 5 3 4 5 6 9 hydrophobe 6 1 7 12 13 14 15 rings 15 2 0 2 0 0 0 0 1 2