31244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 10 3 10 9 5 6 7 8 9 7 11 8 12 13 14 15 16 17 18 1 1 2 2 1 2 1 1 1 1 2 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 -2.7719 3.4858 -1.4112 1.378 -0.6904 -0.7375 0.7042 0.6571 2.8321 -3.4462 -1.2098 -1.2348 1.2518 1.1619 3.3463 -3.2318 -3.2321 -4.5208 -0.2845 0.8715 -0.258 -0.2036 -1.4521 0.9633 -1.4249 0.9906 -0.1753 0.973 -2.4065 1.9273 -2.3639 1.9532 -1.1516 1.5445 1.5444 0.7634 -0.0001 -0.0001 0.0001 -0.0002 0.0001 0.0002 -0.0001 0 0.0003 0 0.0002 0.0003 -0.0001 0.0001 0.0009 -0.9095 0.9095 -0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A0C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.4918 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 18260831475184883221 11062470 55 18410573980941094245 13380535 76 18410572877113634019 14325111 11 18410856559639796064 16945 1 18410573989446483398 193761 8 17618223252898066465 20871998 184 18128824237977190327 21040471 1 18410574015295531875 23235685 24 18410569582809992229 23402655 69 18268695127435653765 23552423 10 17972315385203184638 2748010 2 18123468555429162581 29004967 10 18114471080164957227 369184 2 16370998633432050778 528886 8 18411412916918690435 53812653 166 18342171172064681384 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 4.83 1.41 0.6 0.28 0.27 0 -1.63 0 0.04 0 0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 401.962 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.36 10 0.28 11 0.15 12 0.15 13 0.15 14 0.15 15 0.06 2 -0.57 3 0.08 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 1