1678 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 7 6 6 6 1 1 1 1 1 3 -1 5 1 1 1 2 3 4 5 6 6 6 6 7 7 8 13 8 5 5 7 7 8 9 10 11 12 1 1 2 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.7665 -2.2426 2.459 2.4176 1.9149 -0.4559 0.5629 -1.8894 -0.3092 -0.3306 0.4682 0.4781 -3.6977 -0.9903 1.1334 0.2636 -0.6078 0.0501 -0.4582 0.5993 0.0099 -0.7589 -1.3461 1.5039 0.8845 -0.6964 0.2886 -0.3199 1.074 -0.9493 -0.0226 0.1531 -0.2345 0.0105 1.1977 -0.4787 0.3755 -1.2884 0.1938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000068E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.9689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.586 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339354266429584033 12932741 1 18202563960208891500 12932764 1 17203610393181121708 14390081 3 18271518715469767617 23552423 10 17459187387069857858 29004967 10 17846499244351721088 5460574 1 9367351430960183553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 136.18 4.24 0.93 0.8 0.05 0.07 0.04 -0.41 0.14 -0.52 -0.05 0.54 -0.03 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 253.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 85.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 9 5 3 2 8 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 13 0.5 2 -0.57 3 -0.52 4 -0.52 5 0.8 6 0.06 7 0.24 8 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 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 3 1 2 8 anion 8 0 0 0 0 0 0 0 1 2