45 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 6 6 6 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 6 10 7 11 8 12 7 8 7 8 9 1 1 1 1 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -0.0003 -1.4026 1.4036 -2.1109 2.1104 0 -1.2759 1.2758 -0.0096 0.6243 -2.2339 2.2351 -1.7859 1.4813 1.4806 -0.5438 -0.5443 -0.3719 0.1422 0.1419 -0.1307 -2.1319 1.8249 1.824 0.4692 0.1332 0.1341 -0.6151 -0.6157 0.5795 -0.0424 -0.0427 1.6482 1.1295 -0.2583 -0.2569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000002D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.0517 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.333 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 12552334289573936051 18185500 45 18050280367143185827 20096714 4 18336829684505379993 21040471 1 18261392277702012392 23552449 1 17760365895781300112 24536 1 18336266863506492024 29004967 10 15339116848936042822 5084963 1 18272089400416494528 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 135.29 2.44 1.46 0.71 0 0.04 0 0.19 0.59 0 -0.19 0 -0.1 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 261.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 81.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 7 8 9 2 3 5 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.68 10 0.4 11 0.5 12 0.5 2 -0.65 3 -0.65 4 -0.57 5 -0.57 6 0.4 7 0.66 8 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 anion 3 2 4 7 anion 3 3 5 8 anion 8 0 0 0 0 0 0 0 1 1