825 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 3 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 1.9795 -2.4184 -1.9537 0.3641 0.4879 -0.4083 1.8343 1.7691 -1.6545 0.5977 0.0981 -0.6845 2.6772 2.0055 2.4314 0.1084 1.9819 -3.2431 0.6009 1.0013 -0.8566 -1.2868 1.1051 -0.1142 0.532 -0.9227 -0.059 1.6262 1.8154 -0.227 1.0595 -1.029 -1.5674 -2.1114 1.5415 1.0549 1.319 -0.2586 0.9776 -0.2868 -0.517 -0.7197 -0.0953 -0.5207 0.1014 -1.4755 0.22 -1.775 -0.5519 -1.5857 0.064 -0.8273 1.5658 0.2699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000033900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.2423 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 10857977 72 18261677076983436179 20653085 51 14691172581225121584 21040471 1 18341894142600505710 24536 1 18260548943704168733 29004967 10 18335991908305805068 5084963 1 18129955588181226367 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 2012.11.26 325.668 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 2012.02.08 1 9 6 4 7 2 5 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 2 0 0 0 0 1 1