243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 15 9 4 5 9 6 10 7 11 8 12 8 13 14 1 1 2 2 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 2.3067 2.4571 0.3072 -0.4142 -0.3662 -1.8088 -1.7609 -2.482 1.7611 0.0914 0.1555 -2.3706 -2.2859 -3.5679 3.2873 -1.1843 1.0837 0.0339 1.2278 -1.1878 1.2003 -1.2153 -0.0213 0.0629 2.19 -2.1407 2.1298 -2.1661 -0.0428 -1.1536 0.0008 -0.0005 0 0.0003 -0.0003 0.0003 -0.0003 0 -0.0003 0.0004 -0.0006 0.0005 -0.0005 0 0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000F300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.3714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18267013041230612665 12897270 3 18339081596130607316 14325111 11 18410855438743190977 16714656 1 18410856568504030781 16945 1 18266458887422941253 18185500 45 18265051525355750655 19973954 147 18411421695884766212 21040471 1 18338797801787186629 23552423 10 18260831496728408398 2748010 2 18410575076110074263 29004967 10 18262523722285066243 369184 2 18411698789989332889 5084963 1 18271521988028924001 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 173.48 3.43 1.51 0.6 0.99 0.03 0 -0.04 0 -0.14 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.717 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.2 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 15 1 -0.65 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.63 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 4 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1