65853 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 10 13 12 14 5 6 9 7 8 25 7 17 18 8 19 20 21 22 23 24 10 11 12 16 26 15 14 27 28 29 30 16 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 0.7009 3.4086 -1.3883 -4.12 -1.812 -2.4446 -3.0524 -3.6634 -0.066 1.0042 0.1784 2.3168 1.834 3.0542 2.5602 1.4894 -2.0424 -1.0396 -2.0921 -2.7406 -2.7961 -3.4146 -4.4758 -3.4265 -4.9266 -0.6255 1.9956 1.5925 2.8774 3.9093 3.5779 1.6772 -1.4974 -0.5221 0.2632 -0.5477 -0.6832 1.1212 -1.454 0.2863 0.721 -0.1692 2.0881 0.3045 -2.2582 -1.889 1.673 2.5638 -0.1175 -1.4061 1.6492 1.8711 -2.1374 -2.0697 0.9556 -0.3437 -1.0947 2.8131 -2.0753 -3.3173 -2.0318 -2.5072 2.0513 3.6286 -0.2182 -0.051 -0.001 0.169 1.0398 -0.5487 0.5894 -0.9413 0.0242 -0.0685 0.1564 0.0013 -0.6454 0.1755 0.1198 0.1987 1.9527 1.3169 -1.4434 0.1961 -0.2299 1.42 -1.2445 -1.8079 -0.1307 0.2452 -1.715 -0.5124 1.2488 -0.1152 0.1633 0.3022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001013D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.8248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18196091259926510652 10608611 8 18334571365306106701 10967382 1 18339361975832622080 10980938 120 18340206400778597816 11471102 20 18411979191277187989 116883 192 18124877854500619908 12032990 46 18339645546832624486 12553582 1 18123201095036792562 12654215 9 18408879650834546444 13140716 1 18052533567522515184 13296908 3 18334014999431782267 14251717 144 18341609347572039511 15219456 202 18334855065049268961 15375462 6 18335984289044553517 15442244 35 18269278963129239449 15501101 241 18334860540731839845 16945 1 18413113878639632424 17990270 104 18409166606094295496 19049666 15 18261390023123932265 19591789 44 17761783162227984012 200 152 18060131046994325413 20201158 50 18408603639029719571 204376 136 17981884456412148232 20645477 70 18411411834956301071 20671657 53 18340773624103276310 20871998 22 18127980715295814198 21501502 16 18410581651863714601 21639500 275 18270673298375816469 221490 88 18336552710628366074 22721475 48 18336552624733924581 22802520 49 18333729117950767541 23559900 14 18263073319792027058 2748010 2 18194125337578577484 33824 294 18267303316563709611 495365 180 18128516314945207681 54173680 148 17547293307330685390 5493415 88 18409446955889827378 581208 293 18270113638161466144 5902787 121 18261949648530151546 7364860 26 18340768233993159888 77492 1 17274826886920665221 81228 2 17764878987381463856 81539 233 18189615123849355284 8809292 202 18260269624890730931 9709674 26 18334858363705737995 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 307.57 6.14 2.54 0.81 3.98 0.31 -0.01 -1.76 0.31 -1.9 0 0.4 -0.1 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 659.553 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 3 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.08 11 -0.15 12 0.08 13 0.28 14 0.28 15 -0.15 16 -0.15 2 -0.36 25 0.36 26 0.15 3 -0.84 31 0.15 32 0.15 4 -0.9 5 0.37 6 0.37 7 0.27 8 0.27 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 1 2 10 12 13 14 rings 6 3 4 5 6 7 8 rings 6 9 10 11 12 15 16 rings 16 0 0 0 0 0 0 0 1 1