439577 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 6 6 6 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 22 65 3 6 7 14 4 9 29 5 12 30 8 10 31 11 13 32 10 33 34 15 16 18 11 35 36 37 38 39 40 17 41 42 21 23 43 44 45 46 17 19 20 47 48 49 50 51 52 22 53 54 22 55 56 24 57 58 59 60 61 62 25 63 64 26 66 27 28 67 68 69 70 71 72 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 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 6 7 14 1 1 3 2 9 4 29 2 1 4 3 5 12 30 1 1 5 4 8 10 31 1 1 6 2 13 11 32 2 1 8 5 16 15 18 2 1 13 6 21 23 43 1 1 22 1 20 19 59 2 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 7.6718 -0.769 -0.1266 1.3885 2.062 -2.2515 -0.1672 3.6263 -0.9988 1.3652 -2.4133 1.968 -3.2911 -0.5648 4.2132 4.2685 3.4542 3.9822 5.7132 5.7915 -4.7354 6.248 -3.0222 -5.051 -6.4848 -7.0431 -8.5121 -6.3216 -0.2849 1.6004 1.8995 -2.3626 -0.4255 -0.5283 -0.9661 -0.6832 1.6127 1.7414 -2.8508 -3.0666 1.6995 1.528 -3.2422 -0.9664 0.4904 -1.0531 3.8635 3.9983 3.9258 3.7255 5.0532 3.4624 6.0205 6.1961 6.2525 6.157 -4.953 -5.4281 5.9123 -2.7634 -2.2463 -3.9135 -4.8519 -4.4006 7.948 -7.1318 -9.0097 -9.0159 -8.6561 -6.7674 -5.2612 -6.391 -0.579 0.7584 -0.6395 -0.6274 0.317 0.3655 1.623 0.3942 -1.5047 1.7026 -0.9211 -2.0448 1.426 1.4499 -1.0032 0.9988 -2.0728 1.2816 -1.1508 0.889 0.946 -0.5552 2.6947 0.5905 0.1863 -1.0275 -1.23 -2.2676 -1.0174 -0.269 -0.1548 0.0777 1.21 2.6513 -2.5607 -1.436 2.3158 2.2465 -0.7206 -1.6365 -2.6184 -2.5709 1.6893 2.4675 1.5373 0.9083 0.4916 2.0568 -3.0423 2.3313 1.266 0.9556 -2.203 -0.6683 1.5269 1.2761 0.0824 1.7334 -1.152 2.4792 3.3123 3.3341 1.4452 -0.2162 -1.5052 1.005 -0.31 -1.5765 -1.9794 -2.6539 -2.093 -3.0428 1.1897 -0.6535 -0.554 -0.7811 0.2568 -0.4416 0.4631 0.0392 -1.4586 0.3493 -1.2851 -0.6604 -0.7739 -2.0243 -0.2057 1.3235 -0.5009 -1.1779 -0.095 1.3778 -0.5098 1.2043 0.0451 0.9499 1.1519 0.9841 1.2481 0.5391 0.4705 -1.7947 1.2398 0.6132 1.4466 0.4497 -1.1715 -2.5057 -0.5221 1.2232 -2.2697 -0.7743 -1.5558 0.1961 -1.8379 -2.0274 -2.2972 -2.8408 2.21 1.4236 -0.6429 -1.0021 -1.406 -2.0846 -0.1543 -0.9541 0.6137 2.3371 -1.1505 -0.8383 2.0613 1.0864 -0.4113 0.0623 1.6062 1.3027 1.0828 1.4655 1.5727 0.3397 2.0334 -0.3833 0.3416 1.3092 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B51900000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342174496474876592 106641 1 18413388756393459563 10693767 8 12540681631273730752 11456790 92 17561074771110388938 11578080 2 16844149346088353346 11646440 116 17775284962926855024 11963148 33 18113611279142221219 12035758 1 18130783464570679369 12166972 35 14490195986194280574 13073987 5 18129945559379946776 13140716 1 18129090302779969824 13540713 4 17984711013323504533 13782708 43 17603866671892261371 13811026 1 18408884028218273037 14068700 675 17385728019729956781 14251764 18 17561079228811291229 14341114 176 18272936007559336373 14849402 71 17489299862491620169 15188451 53 17530684316662164347 15196674 1 18201706367705485222 15510800 12 17677067801737855459 15706992 2 15697721505525717066 17349148 13 13984948372791657884 1813 80 17603589607857604677 18608769 82 18411701006108405930 20028762 73 17967254204047326427 20105231 36 18060428988976584526 21130935 74 18189331265424473090 21267235 1 18342745079049361038 21304304 249 18114467851151826203 21424621 283 13110974115213642759 21623969 137 18342741801646493987 21637258 2 16877941642146195405 21781051 124 18338813272755707590 21792934 111 18411135832306300689 22149856 69 18199767889903460689 22224240 67 17775569745819602519 255183 313 17775565373326676423 29717793 49 12757150168860899554 3178227 256 18202283623541049840 3383291 50 18259985994184070291 4340502 62 18202567276024039750 5104073 3 18198906911831636289 59682541 35 18411980294904331592 9953998 17 18273216400874390195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.36 19.4 2.26 1.48 15.48 0 -0.12 7.46 12.33 1.1 -0.25 -0.02 -0.1 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.595 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 4 10 7 9 11 1 8 3 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 24 0.14 25 -0.29 26 -0.28 27 0.14 28 0.14 49 0.15 65 0.4 66 0.15 8 0.14 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 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 4 13 21 24 25 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings 28 8 8 0 0 0 0 0 1 1