23274458 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 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 15 15 16 11 12 14 14 15 16 8 10 11 17 13 14 15 10 12 13 18 19 20 12 21 22 16 23 24 25 26 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 7 8 10 11 17 3 1 8 7 13 14 15 3 1 9 10 12 13 18 3 1 11 1 7 12 21 3 1 12 2 9 11 22 3 1 13 8 9 16 6 26 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 -3.2625 -2.3851 2.3263 1.8515 0.3834 2.5 -0.5862 0.6393 -0.8559 -0.6818 -1.9255 -2.1338 0.3789 1.9677 0.6645 1.119 -0.5496 -0.9353 -1.5859 0.11 -1.921 -3.0119 2.82 -0.0989 1.6244 0.9005 1.6281 -2.0585 0.0763 2.5878 2.0825 -2.2043 0.9824 0.2721 -1.1303 0.24 0.5621 -0.8765 -1.1527 0.8287 0.3995 -2.237 2.0656 -1.9649 0.5251 0.3575 0.6291 -0.9475 0.6192 -0.2141 0.1154 -3.2248 0.2786 -1.0262 1.8551 0.4586 -2.2544 -1.0457 0.4158 -0.2563 1.1049 1.764 -0.2544 0.2746 0.2188 0.2929 -1.7864 -0.0399 0.5289 1.8051 2.319 2.4892 -1.3426 0.9268 -0.3591 -2.2742 -2.2248 0.3427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016323DA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 78.7688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17703214148858010299 12423570 1 12870397358302975440 12491281 212 18335695096022343441 12524768 44 18259704480029705681 12654903 92 18042422235070415381 13024252 1 14925874144190176224 13027679 85 18196671609113941572 144361 1 17900277315733266798 14817 1 17171483664477209264 15490181 8 18044388342059672367 15557651 10 17610908885006883627 15881359 60 17105880409763053344 16945 1 18341038640875935649 20511035 2 18265355935790261267 21501502 16 18410565214891555963 22344851 12 13002363909243736947 22344851 262 18333734610949896097 23419403 2 14794414055550333091 2748010 2 18409732820402456611 3060560 45 17905029375635933045 5084963 1 17630897194830458576 528886 8 17388564642852891494 7364860 26 18342463629272592201 81228 2 17471315958581838938 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 340.49 3.67 2.78 1.84 1.46 0.13 -0.41 0.04 0.31 -0.69 -0.87 -0.59 -0.51 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 667.557 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 30 12 28 21 7 16 20 27 17 15 32 22 26 31 13 29 3 23 8 2 19 4 18 24 5 25 6 11 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.29 11 0.29 12 0.29 13 -0.28 14 0.58 15 0.29 16 -0.01 2 -0.29 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.14 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 7 7 8 9 10 11 12 13 rings 16 5 0 5 1 1 0 0 1 1