9161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 2 3 4 5 7 6 8 9 10 6 13 14 11 15 12 16 11 17 12 18 19 20 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 0 1.1183 -1.1183 0.0001 0.6728 -0.6729 2.3658 -2.3658 1.2696 -1.2696 2.4361 -2.436 1.3249 -1.3251 3.2742 -3.2742 1.3605 -1.3604 3.4093 -3.4092 -0.1247 -0.9148 -0.9147 1.2694 -2.3016 -2.3016 -0.3203 -0.3203 1.8797 1.8797 1.0846 1.0847 -3.159 -3.159 -0.9135 -0.9135 2.9627 2.9627 1.5696 1.5697 0 -0.0001 0.0001 0 0 0 0 0 0 0.0001 0 -0.0001 0 0.0001 0.0001 -0.0001 0.0001 0.0001 0 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023C900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.5857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410573950891959045 12423570 1 17462018556623453164 12524768 44 18125166175781567030 16945 1 18410855460128181286 193761 8 18410855460133852295 21040471 1 18338799017320921184 2334 1 17906171007306243525 23463225 33 18190457160856714058 23552423 10 18120377549234159839 23559900 14 18271257041347047638 241688 4 16897646784211429810 2748010 2 18410014363808272845 2897 32 18410012108955860068 5084963 1 18131070437084377963 528886 8 18411132545706422313 66348 1 18410013204156572793 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 246.95 3.09 2.58 0.62 0 0.68 0 -0.91 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 573.153 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.8 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 18 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.03 20 0.15 3 0.03 5 -0.18 6 -0.18 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 5 1 2 3 5 6 rings 6 1 2 4 7 9 11 rings 6 1 3 4 8 10 12 rings 12 0 0 0 0 0 0 0 1 1