6268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 6 13 8 14 9 15 8 9 7 8 10 9 11 12 1 1 1 1 1 1 2 2 1 1 1 1 1 1 6 1 7 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.1837 -0.5126 2.1159 -1.86 2.1858 -0.7459 0.4558 -1.1255 1.6702 -0.5452 0.7225 0.2463 -1.6402 -0.7425 2.8956 -1.7343 1.664 0.4378 1.1151 -0.2098 -0.6622 -1.1099 0.769 -0.2696 -0.7328 -2.1548 -1.0256 -2.8757 2.5889 0.9886 0.0621 0.9013 -1.1559 -0.835 1.0203 0.4219 -0.4074 0.0812 -0.0886 1.4964 -0.2101 -1.4817 0.5099 0.669 -0.9305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000187C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.4792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18200590435732285179 20653091 64 17543369592586327123 21040471 1 18195249910055474697 21922407 69 17168437037867974770 23235685 24 18268438931691980340 23552423 10 18187650171721387122 23552449 1 18413101779605794947 23552449 11 17838897384414325283 24536 1 18268157465399922510 29004967 10 17704071836673669043 5084963 1 18190746319065634974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 165.59 3.04 1.66 0.97 0.53 0.31 -0.02 -0.79 -0.22 -1.01 0.08 0.3 0.15 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 307.306 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 104.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 11 9 3 10 13 2 8 6 4 12 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.41 13 0.18 14 0.5 15 0.5 2 -0.65 3 -0.65 4 -0.57 5 -0.57 6 0.29 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 4 8 anion 3 3 5 9 anion 9 1 0 1 0 0 0 0 1 1