67815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 9 9 9 9 9 9 9 9 9 8 8 8 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 14 14 16 11 12 13 15 14 14 15 15 16 16 17 17 17 18 15 16 17 1 2 2 1 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 18 1.9681 -0.6526 0.403 1.9732 0.6432 -2.0999 -0.6292 -2.5079 -2.8565 -1.0395 3.2225 2.4675 1.1874 -0.0835 1.1072 -1.1907 -1.9121 3.0079 -0.7444 1.97 1.8915 1.3917 -0.1834 1.0166 -0.5478 0.0421 -1.4094 -1.519 -0.9917 -0.0835 -1.9622 1.1082 0.4445 0.2415 -0.6646 -1.477 -0.4016 0.8305 -1.0672 1.0569 1.7323 -1.2812 -1.6006 1.3115 -0.2799 0.9092 0.6099 -1.5895 -0.4719 -0.06 0.6126 -0.639 0.3279 1.4411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000108E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.2102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.353 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 17541106359179081984 12423570 1 14877162896877055661 13024252 1 14997153275131397116 13299463 15 18187660088863631638 14817 1 15081086582797499264 16945 1 18129668482460108121 20201158 50 18340476764617112406 21061003 4 17845645955083909042 23419403 2 13068093929796698136 23559900 14 18118949323165697314 2748010 2 18340192085568217316 5084963 1 18270963552365829007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 270.63 3.57 1.73 1.41 0.41 0.2 -0.08 -1.16 0.07 -0.03 0.02 0.07 0.13 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 557.652 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 7 6 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 1.38 10 -0.34 11 -0.68 12 -0.65 13 -0.65 14 0.68 15 0.79 16 0.68 17 1.02 18 0.5 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 11 acceptor 1 12 acceptor 1 13 acceptor 4 1 11 12 13 anion 17 0 0 0 0 0 0 0 1 1