5851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 7 13 8 14 9 15 10 16 9 10 8 9 11 10 12 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 7 1 8 9 11 3 1 8 2 10 7 12 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.2804 0.3053 -2.2706 2.2768 -2.7477 2.7386 -0.5285 0.5115 -1.952 1.947 -0.4284 0.3877 -0.3061 0.8823 -3.197 3.208 1.0564 0.7896 -1.3369 -1.214 0.7507 0.7024 -0.1336 -0.2652 -0.1713 -0.1781 -0.9574 -1.2077 1.7993 0.6223 -1.34 -1.1587 1.3167 -1.4574 -0.5592 0.7772 0.1886 -0.3469 0.5882 -0.5256 0.0547 -0.0362 1.3036 -1.0705 0.6896 -2.2222 -0.8817 1.0806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.7983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.885 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17060331959223904507 12897270 3 17346889939645755060 12932764 1 18409172112126369729 15310529 11 18261115188076873515 20645464 45 15213306373547284948 29004967 10 17240489112809591224 369184 2 18408605846595255123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 170.58 3.74 1.09 1.05 0.01 0.13 -0.07 0.27 0.01 0.13 0.08 -0.14 -0.18 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 331.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 102 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 14 8 2 9 7 11 16 6 12 15 5 13 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.66 13 0.4 14 0.4 15 0.5 16 0.5 2 -0.68 3 -0.65 4 -0.65 5 -0.57 6 -0.57 7 0.34 8 0.34 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 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 9 anion 3 4 6 10 anion 10 2 1 1 0 0 0 0 1 1