14008926 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 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 2 3 5 4 6 8 9 7 14 10 12 11 15 10 20 21 11 16 13 17 22 23 13 24 25 18 26 18 27 19 28 19 29 30 31 2 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 -0.0108 -1.2439 1.2148 -2.4613 0.0485 -1.256 -2.4703 1.1964 2.4567 -1.1056 -0.0376 1.3398 2.4826 -3.6764 -2.4868 2.4125 3.6548 -3.6877 3.6302 -3.0108 -3.0112 -1.0875 -0.0499 1.3719 3.4428 -4.619 -2.521 2.4226 4.6142 -4.6329 4.5621 -0.5656 0.1112 0.1402 -0.5982 -2.0494 1.5234 -2.1086 1.5514 -0.5421 -2.7398 2.2236 -2.7199 -2.0162 0.0981 2.1984 2.2527 0.1792 1.49 1.5717 -2.4577 -2.458 -3.8277 3.3137 -3.805 -2.5207 -0.4433 3.2859 3.3408 -0.3323 2.0251 2.1299 -0.0001 -0.0001 -0.0001 0 0 0 0.0002 -0.0001 0 0 0 -0.0001 0 0 0.0001 -0.0001 0.0002 0 0.0002 0.8882 -0.8875 0 0 -0.0002 -0.0001 0.0001 0.0001 -0.0001 0.0003 0 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D5C25E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.3214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17982992734875473144 10411042 1 16825589186723196099 10608611 8 18410573985156745377 10616163 171 18338238279212399302 10863032 1 18411700984575196297 10967382 1 18410575054603621573 1100329 8 17834396722169720618 11132069 177 18410849997162097424 11680986 33 18409455756077564643 13140716 1 18266458904513101096 13583140 156 16950551190852773849 138480 1 17762056540806453602 13897977 150 18410290285540034213 14178342 30 18338503235940153208 14223421 5 18409732850182157131 14790565 3 18337971080591858468 15196674 1 18410575088958046213 15442244 35 18267302023873414546 15536298 74 18271243820430219244 16945 1 18410855473023645670 193761 8 18410573989451940038 19591789 44 18410859884002739298 20510252 161 18054794150101384496 20739085 24 17904793001652511241 20905425 154 18341899635700439366 21267235 1 18410864247647398471 21501502 16 18410569591405376967 2334 1 17834395996330816350 23366157 5 18041282076273297194 23463225 33 18336544906777907472 23559900 14 18343867736751936028 238 59 17394972532574817805 2748010 2 18265897960288307711 335352 9 18338516309788862782 34934 24 18410848863063689377 350125 39 18193843866649018273 352729 6 18338520866480241996 5104073 3 18410293605407226201 5939293 188 18051126991091285490 7097593 13 17970043588180636154 7364860 26 18268711619323605590 9709674 26 18412830187370373278 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 391.01 5.83 3.4 0.62 0.2 1.05 0 -1.89 0 -0.09 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 919.279 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 0.03 10 -0.29 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 4 -0.14 5 -0.03 7 0.28 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 6 1 2 3 6 8 11 rings 6 1 2 4 5 7 10 rings 6 1 3 5 9 12 13 rings 6 2 4 6 14 15 18 rings 6 3 8 9 16 17 19 rings 19 0 0 0 0 0 0 0 1 1