59069850 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 7 13 9 2 10 2 1 1 2 2 3 4 5 5 5 6 6 7 11 8 12 7 8 6 7 9 8 10 1 1 1 1 2 2 2 1 1 1 1 5 7 9 6 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.7869 -2.781 2.2391 -2.2208 0.5029 -0.5333 1.9129 -1.9068 0.3453 -0.3983 3.7184 -3.7128 0.9759 -0.9529 -1.2322 1.2584 0.3861 -0.4615 -0.054 0.0802 1.4611 -1.5374 0.6684 -0.6459 0 -0.0001 -0.0003 -0.0003 0.0004 0.0004 0 0 0.0003 0.0003 -0.0003 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385559A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.5616 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17489581290070059078 14325111 11 18410575080405041379 14390081 3 18413387661330019904 15310529 11 18343580758930102023 19973954 147 18411139112685368772 21040471 1 18410575128003213442 23552423 10 18261395507433256746 29004967 10 18333454257007070648 3248919 1 18409720751248702322 5460574 1 9223237346680379746 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 4.36 1.14 0.56 0.06 0.01 0 0.04 0 -0.01 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 272.218 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 85.2 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.15 11 0.5 12 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.14 6 -0.14 7 0.71 8 0.71 9 0.15 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 7 anion 3 2 4 8 anion 8 0 0 0 1 1 0 3 1 1