10315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 3 4 12 13 6 14 15 5 7 8 16 17 18 9 19 10 20 11 21 11 22 23 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 -1.0986 -1.8995 -3.3088 -0.8238 0.6089 -4.3707 0.9023 1.5803 2.2412 2.9191 3.2495 -1.7833 -1.7731 -3.4462 -3.4459 -4.2826 -5.3702 -4.2817 0.1528 1.345 2.4992 3.7045 4.292 1.8106 -0.4629 0.1296 0.6127 0.1937 -0.9576 -1.1506 1.1682 -1.5421 0.7769 -0.5784 -1.0762 -1.087 0.7462 0.7908 -1.6166 -0.5116 -1.5678 -1.9334 2.2279 -2.5972 1.527 -0.8831 0.0019 -0.0023 -0.0162 0.0003 0.0002 0.0144 -0.0023 0.0028 -0.0021 0.0028 0.0005 0.8984 -0.8941 -0.9125 0.8479 -0.8553 0.0027 0.9188 -0.0035 0.0048 -0.0038 0.0049 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000284B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.1454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409451418271138021 11062470 55 15791730819105060775 11471102 20 18409726283308972037 11769659 78 18336824191205317627 12032990 46 18409453591741010523 12897270 3 18409166601778255076 12932764 1 17417798543958869005 14144814 61 18342177743612375563 14251717 144 18411416241439895639 14252887 29 18131082540608556391 14325111 11 18410573976646081477 15477762 27 18408604772784982782 15757776 16 18260824895242420170 16945 1 18410855473403401836 18186145 218 17676201356182835071 20201158 50 18333733524344490315 20645477 70 18411412883092234895 20871998 22 18200320904927742935 21501502 16 18265619792515783080 21501925 9 18335972078769048714 22485316 2 18411696604315339311 23402539 116 18113889459804116303 23402655 69 18411133624117714685 23552423 10 18189340078295969492 25610 137 18410014355397913573 2748010 2 18195802973368753188 581208 293 18410853299780730426 8809292 202 18187089480894338123 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 6.49 1.53 0.61 5.47 0.09 0 -1.7 -0.01 -0.42 0 -0.01 -0.02 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 448.997 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 128.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 3 10 4 9 2 7 12 11 5 6 8 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 -0.15 11 -0.15 19 0.15 2 0.06 20 0.15 21 0.15 22 0.15 23 0.15 4 0.42 5 0.09 7 -0.15 8 -0.15 9 -0.15 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 3 1 1 acceptor 1 6 hydrophobe 6 5 7 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 2