1646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 6 7 7 8 8 2 3 4 7 17 8 15 16 7 8 9 10 11 12 13 14 1 2 2 1 1 1 1 1 1 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 1.5211 2.5113 1.5905 1.7334 -3.6415 -1.1961 -0.0053 -2.5134 -1.153 -1.1432 -0.0185 -0.0166 -2.5741 -2.5759 -4.5111 -3.6097 2.4985 0.1519 -1.1245 1.0086 0.6755 0.366 0.2137 -0.7334 -0.5579 0.8784 0.8576 -1.399 -1.3392 -1.2094 -1.192 -0.1629 0.9423 -1.517 -0.0164 0.2091 1.1536 -1.3537 -0.0035 -0.0026 0.0119 0.0017 0.8694 -0.8899 -0.8569 0.924 -0.877 0.8925 -0.0528 -0.8436 1.1136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000066E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.5 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17845945146510656007 12932764 1 18201162143466719287 14325111 11 18410011061405826427 14390081 3 18273493490225072849 21040471 1 18336828718116743250 23552449 11 17632573864015647962 3248919 1 17895187857229551795 5084963 1 18260266321934240611 5460574 1 9295291642573853451 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 145.9 4.67 1 0.9 3.71 0.09 -0.09 -0.06 0.01 -0.41 0.08 -0.55 -0.25 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 253.595 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 7 2 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 1.38 15 0.36 16 0.36 17 0.5 2 -0.68 3 -0.65 4 -0.65 5 -0.99 7 0.11 8 0.27 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 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 4 1 2 3 4 anion 8 0 0 0 0 0 0 0 1 1