3448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 4 8 10 7 9 17 10 18 6 7 11 12 8 10 13 14 9 15 16 1 1 2 1 1 1 1 1 1 1 1 1 2 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 -0.8974 -2.3627 2.5059 -2.03 0.766 -0.1969 2.1708 0.1401 1.5573 -1.6533 0.7875 0.4635 2.913 2.247 1.8051 1.6856 3.4494 -2.9567 1.7369 -1.4307 0.2171 0.8866 -1.5735 -0.4536 -1.0599 0.8299 1.288 -0.4407 -2.0124 -2.3576 -1.813 -0.9408 1.6655 2.1148 0.4993 1.2924 -0.0662 0.0642 0.3285 -0.0308 0.0498 0.0302 -0.3277 -0.0307 -0.0431 0.0258 1.0541 -0.6525 -0.0403 -1.4164 -1.0421 0.6634 0.0643 -0.0519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D7800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.9936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339350967757596234 12897270 3 18410573985220159502 16945 1 18265896860760875052 18185500 45 18192150391187987362 19973954 147 18411421687321094956 21040471 1 18049161060079798692 23552423 10 18261116265934349214 241688 4 18336549334852318592 2748010 2 18410574006636856788 29004967 10 18338238266232500058 369184 2 18261951856069228594 5084963 1 18272937149904508242 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.09 3.14 1.76 0.6 0.04 0.05 -0.01 -0.46 0.03 -0.08 -0.03 0.08 -0.02 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 391.243 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.11 10 0.62 17 0.36 18 0.37 2 -0.57 3 -0.9 4 -0.39 5 0.14 6 -0.12 7 0.27 8 -0.06 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 1 4 6 8 10 rings 6 3 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 2