520682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 3 18 7 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 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 19 -1.2769 2.9336 -0.8913 0.5537 -1.1173 -1.8757 1.6739 0.6809 0.7167 -0.5065 -2.1657 -0.865 -1.7071 -2.9183 -1.7604 1.6033 1.6637 -0.4854 3.6182 1.6777 -0.1129 -0.0955 -0.4221 -0.3879 -0.9275 0.2682 -0.201 -1.5066 0.2481 -0.2397 -1.4296 -1.9996 -0.7225 -0.7344 1.3567 -0.0272 2.1834 0.3398 -0.3035 -0.2133 -0.0063 -0.4471 1.482 -0.843 0.3313 -1.5163 -0.3708 2.132 1.768 1.7127 -0.6864 -0.5718 -1.9161 0.2653 1.3842 0.6533 0.3083 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007F1EA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.5391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14303889929715232147 16714656 1 18343294877527903365 21040471 1 18052527781774409661 23552449 1 18342449339916807724 24536 1 17676777512854781974 29004967 10 18266174122638587891 3248919 1 17676206866810563582 5084963 1 17988640830725753718 5943 1 12203233197836472697 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.04 3.02 1.28 1.1 2.66 0.64 0.34 -0.08 -0.39 -0.81 -0.13 -0.46 -0.27 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 243.296 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 7 6 2 9 4 3 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.41 18 0.18 19 0.4 2 -0.68 3 0.23 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 2 donor 3 3 5 6 hydrophobe 7 0 0 0 0 0 0 0 1 1