6869278 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 17 16 7 7 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 11 11 12 14 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 18 13 8 10 13 5 11 25 9 7 10 13 29 16 10 12 12 14 24 26 27 28 17 19 20 18 30 18 31 21 32 22 33 23 34 23 35 36 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 -1 3 16 18 30 1 1 17 15 31 18 1 16 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 1.0354 -2.1924 -1.9381 -1.9711 -2.2753 -1.82 -1.9401 -2.0466 -1.7041 -1.8146 -1.2319 -1.0388 -2.0215 -0.7976 2.3088 -0.9095 1.0251 0.3993 3.4877 2.3613 4.7192 3.5928 4.7719 -0.4939 -2.3022 -1.6608 -0.1683 -0.2177 -1.9689 -0.8716 0.586 3.4634 1.4517 5.6372 3.6337 5.7306 -2.8963 -3.9145 -1.2109 2.898 1.595 -0.4398 -1.805 -1.208 1.247 -0.1302 3.393 2.3403 -2.3125 4.7982 -0.0513 -1.2688 -0.1785 -1.3357 -0.0425 0.063 0.08 0.1856 0.1938 2.3565 3.3901 5.4715 5.0417 4.9985 -2.3043 -1.2913 0.7685 -0.1298 0.057 0.0867 0.2742 0.2891 0.974 -0.3468 0.0739 1.0408 0.9159 -2.0149 -2.0405 1.4075 -0.2481 -0.7462 0.0067 -0.8541 -0.7414 -0.0455 0.3521 2.0208 1.024 1.3232 1.0977 -1.0371 0.454 -1.6807 -0.9353 -1.7873 1.8614 -0.0429 0.8166 -0.9521 -2.9203 3.1217 1.3255 2.1814 -1.6326 1.0345 -2.7624 -1.4365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068D11E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11582403 64 15831342826104056032 11640471 11 17897712176786483528 12173636 292 18267300928588162909 12539773 59 18041287650581639966 12788726 201 18262257589084933460 128993 33 17903081031946044620 13009979 54 17825634877649858970 13149001 5 17612578334495213963 13583140 156 14345796033408027480 13681431 1 17766259248152431757 14142880 1 17967816024476719261 14713325 29 18341059557688914414 14787075 74 17894917339072973355 14955137 171 18120114998390375219 15534591 1 18265054634869927016 15664445 248 18125993004289158087 1813 80 17841997981276906215 18785283 64 17257667611867895265 18981168 100 17387701500555542814 20600515 1 17692202660518313825 21524375 3 18048314444647943201 22907989 373 18042423480991025038 2306618 200 17095522928482606554 23419403 2 17029670067818777323 23557571 272 18200299056729476618 23558518 356 17829603955891148619 24893989 43 15682145819829168469 35225 105 18262531294349741764 394222 165 17027654298132867937 469060 322 18263383480317322945 531348 171 18269006315059324182 6438718 38 18339939129396099488 6786 2 17697627414634858539 81228 2 18272642468003705925 84936 31 16834865241786422195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.16 6.17 4.76 1.77 9.8 4.18 -0.22 -1.37 -1.45 -5.12 0.32 -0.17 -0.66 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 954.641 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 9 4 10 2 11 7 5 12 13 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.14 10 0.6 11 -0.33 12 -0.15 13 0.5 14 0.18 15 0.03 16 0.38 17 -0.18 18 0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.27 29 0.37 3 -0.06 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.3 5 -0.71 6 -0.51 7 -0.37 8 -0.51 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 3 3 6 10 cation 5 3 6 7 10 13 rings 5 4 5 9 11 12 rings 6 15 19 20 21 22 23 rings 23 0 0 0 2 2 0 0 1 9