58615941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 3 -1 5 1 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 12 12 12 11 7 18 5 5 8 7 9 12 8 10 11 13 11 14 15 16 17 1 1 1 1 2 1 1 2 1 2 1 1 1 2 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 -2.2132 0.8296 2.7175 2.7185 2.114 -1.313 0.0788 0.6965 -2.0874 -0.0778 -1.4697 -1.9937 -3.1728 0.3891 -1.7284 -1.7257 -3.0844 0.2723 -2.4325 2.1416 -0.4102 -0.4095 -0.3617 1.0924 1.002 -0.2486 -0.0678 -1.4089 -1.3183 2.4216 -0.0157 -2.3908 2.9925 2.9927 2.3165 2.9347 0 0.0016 -1.0983 1.097 -0.0003 -0.0003 0.0001 0.0002 0.0001 0.0006 0.0006 -0.0012 -0.0002 0.0006 0.8948 -0.8963 -0.003 0.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037E688500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.2679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18409443657555521413 12423570 1 15752918389425673702 12524768 44 18053668263142623511 12716758 59 18269558230307864086 14128692 85 18266470977692530710 161256 15 18124041392392186981 16945 1 18410855447501781223 193761 8 18266458887586919777 20645476 183 17897748477723339230 20871998 184 18272932747415564271 21040471 1 18194401082805008773 22802520 49 17986406489943856926 2334 1 18050286170002698731 23552423 10 18044095889125434781 23559900 14 18127694817315561870 2748010 2 18194960979405908895 5084963 1 18131637780879046283 81228 2 18411417315239534171 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 217.09 3.45 2.38 0.74 1.83 0.13 0 -0.18 0 -1.83 0 0.42 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 458.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 124 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.19 10 -0.15 11 0.19 12 0.14 13 0.15 14 0.15 18 0.45 2 -0.53 3 -0.52 4 -0.52 5 0.91 6 -0.14 7 0.08 8 0.13 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 6 6 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 4