135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 7 15 10 16 10 5 6 10 8 11 9 12 8 9 13 14 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.4587 -2.6845 -2.8471 -0.6916 0.0234 -0.012 2.0979 1.4181 1.3828 -2.1458 -0.4873 -0.5289 1.9637 1.9072 3.7872 -3.6652 -0.0255 -1.1936 1.0736 0.0354 1.233 -1.1828 -0.0057 1.2124 -1.2034 0.0566 2.1924 -2.1383 2.1523 -2.1552 0.89 -1.1683 -0.0011 -0.001 -0.0002 0.0004 0.0002 0.0006 0.0003 0 0.0005 0.0002 0 0.0007 -0.0004 0.0005 -0.0013 -0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000008700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.4346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411127065296439266 12032990 46 18411990160797858662 12897270 3 18411417297716728037 14325111 11 18410574011106027136 16945 1 18410573942259904388 193761 8 17545884192768768068 20201158 50 18409165489429315055 21040471 1 18338517572424760384 23235685 24 18410288103807411080 23402655 69 18268695127293280949 23552423 10 18333452062073073487 2748010 2 18266740375231910300 29004967 10 18408608045528839954 5084963 1 18270964655966546417 528886 8 18411412886811688857 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 188.19 4.18 1.43 0.59 0.22 0.01 0 -0.01 0 0.14 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 397.264 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.53 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 16 0.5 2 -0.65 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 3