6918889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 11 13 13 5 11 18 6 7 9 14 10 15 9 10 13 16 17 12 19 20 21 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 19 20 21 3.2411 -4.0573 -3.6933 2.3188 0.9421 0.4487 0.059 -1.8111 -0.928 -1.3177 3.3509 4.7102 -3.2635 1.0695 0.4298 -1.2837 -1.9807 2.5986 4.8332 5.4897 4.8125 1.4733 -0.7978 1.4305 -0.6965 -0.471 0.8336 -1.5506 -0.0209 1.0587 -1.3256 0.2515 -0.4016 0.2163 1.7187 -2.5725 2.0856 -2.1865 -1.6752 -0.9978 0.3646 -1.0466 0.0012 -0.0002 0.0011 0.0005 0.0008 -0.0003 0.001 -0.0012 -0.0012 -0.0001 -0.0008 -0.0007 0.0001 -0.0007 0.0017 -0.0018 0.0002 0.0009 0.9078 -0.0317 -0.878 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006992E900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.1828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.508 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411979186861057256 11062470 55 18410575080368118124 11132069 177 18342731931874749984 11401426 45 18342451534676354701 11543360 7 15769481119022470325 12032990 46 18410580603770102211 12119455 92 17489866016653556774 12932764 1 13840540826355052266 13380535 76 18411702084261436614 13690532 89 18408603643620046962 14325111 11 18410575080494783617 14943859 89 17847056688209985286 14993402 34 18334855030394001711 15196674 1 18410856577030934660 17846911 113 18341889684471944632 18186145 218 18411139095531626700 200 152 17632857512467453830 20528008 55 18412823611928007968 21267235 1 18410019852766317258 23402539 116 18272643537202500236 23402655 69 18272929388703594517 23463225 33 18335417941919667970 23559900 14 18272089371222304366 366044 4 18410855455844159802 4990 188 18059862744392310942 5104073 3 18410011056910426008 69090 78 18343861138795946166 7364860 26 18195808471027774690 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 7.65 1.45 0.59 2.9 0 0 -0.88 0 -0.3 0 0.02 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 510.57 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 10 -0.15 11 0.57 12 0.06 13 0.98 14 0.15 15 0.15 16 0.15 17 0.15 18 0.37 2 -0.9 3 -0.9 4 -0.55 5 0.12 6 -0.15 7 -0.15 8 -0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 13 anion 6 5 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 3