3080614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 14 8 9 10 15 10 7 8 13 9 11 12 10 1 1 2 2 1 1 2 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 1.8145 -0.7724 3.5645 -3.0876 -2.3637 0.0916 1.4304 -0.8734 2.3848 -2.1887 1.3999 1.7883 -0.134 2.4555 -3.9537 -0.5891 1.6199 0.218 0.6004 -1.4613 -0.4305 -0.0012 0.4238 -0.1045 -0.2756 1.0405 -0.6474 -1.4136 -0.647 0.1793 1.2606 0.0163 0.0632 0.5351 -0.1362 -0.6965 -1.0286 -0.208 0.1331 0.0611 -1.3618 -1.8348 -0.8186 2.0009 0.7213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F01A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.3494 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18130503123602452319 11062470 55 17530963583572043325 12932764 1 17967248693593170588 14390081 3 16200432442471129203 20653085 51 11311778439969035606 23552423 10 17970635309950829957 369184 2 18260261928256569333 75552 356 18411702118620824151 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 171.47 4.87 1.08 0.89 1.01 0.1 0.03 -0.25 0.81 -0.67 0.02 0.36 -0.09 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 333.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 101.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 3 2 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.65 10 0.72 13 0.37 14 0.5 15 0.5 2 -0.57 3 -0.57 4 -0.65 5 -0.57 6 -0.73 7 0.36 8 0.63 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 1 3 9 anion 3 4 5 10 anion 10 0 0 0 0 0 0 0 1 2