69248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 7 17 9 18 9 6 8 16 6 7 10 11 9 12 8 13 14 15 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 5 9 12 1 1 7 1 5 8 13 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.9858 2.4222 1.9518 -0.3632 -0.4871 0.409 -1.8349 -1.7679 1.656 -0.102 -0.5923 0.6863 -2.6691 -2.4348 -1.9958 -0.2454 -2.8409 3.2463 0.5996 0.9983 -0.8541 -1.2861 1.1058 -0.113 0.5316 -0.9227 -0.0595 1.8104 1.633 -0.2329 1.0705 -1.5734 -1.0327 -1.4125 0.1934 1.0523 1.3169 -0.2608 0.9815 -0.2872 -0.5126 -0.7189 -0.097 -0.5233 0.1014 0.2323 -1.4682 -1.7725 -0.5564 0.0502 -1.5895 0.7196 1.5391 0.2686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010E8000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.5315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18190454055157424742 20653085 51 14476967774194850531 21040471 1 17988366957672339029 23552423 10 18260542321012564214 24536 1 17846775191679180588 29004967 10 16515685558764092052 369184 2 18113607984964542629 5084963 1 18129932382472926078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 162.63 3.03 1.22 0.96 0.84 0.07 -0.22 -0.26 -0.54 -0.09 0.08 -0.19 -0.03 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 325.662 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 96.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 5 4 1 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 11 1 -0.68 16 0.36 17 0.4 18 0.5 2 -0.65 3 -0.57 4 -0.9 6 0.33 7 0.28 8 0.27 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 9 anion 5 4 5 6 7 8 rings 9 2 1 1 0 0 0 0 1 1