1549098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 3 5 8 9 15 16 9 7 13 14 8 9 10 11 12 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 6 8 9 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.719 1.0909 -2.8933 2.2881 -2.0699 1.6475 0.7265 -0.5416 1.4708 0.5012 -1.0425 -0.3172 1.903 2.5112 1.5533 -3.765 -0.4001 -1.7423 0.5576 -0.3565 -0.8188 1.7147 0.5793 0.9863 -0.52 0.247 1.8081 1.3119 2.0314 1.4294 -2.4671 0.2648 -0.3156 0.2861 -0.8527 -1.0617 1.076 0.6501 0.565 -0.1808 -0.1664 1.5846 0.3437 -1.2032 -0.2845 1.1096 -0.1863 -0.4972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017A32A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.6718 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 12897270 3 18041572368284824670 12932741 1 18408603690679980037 137420 1 10935056207086728288 18185500 45 18123471570654661314 20711985 344 17554064138335846396 21040471 1 18051122893908925392 21922407 69 15984809502017877171 23552333 60 17632280311664773369 23552449 11 18058430080488045913 24536 1 17530676623980169879 29004967 10 18411421717253925960 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 160.61 3.42 1.46 0.96 1.52 0.05 0 -0.08 0.63 -0.63 -0.25 0.12 -0.05 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 291.021 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 14 15 12 11 6 13 2 3 7 5 8 4 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 0.36 13 0.36 14 0.36 15 0.5 16 0.5 2 -0.65 3 -0.55 4 -0.57 5 -0.5 6 -0.99 7 0.33 8 0.19 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 2 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 2 4 9 anion 9 1 1 0 0 0 0 0 1 1