56608514 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 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 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -2.781 2.7869 -2.2208 2.2391 -0.5333 0.5029 -1.9068 1.9129 -0.3983 0.3453 -3.7128 3.7184 -0.9529 0.9759 1.2584 -1.2322 -0.4615 0.3861 0.0802 -0.054 -1.5374 1.4611 -0.6459 0.6684 -0.0001 0 -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 035FC70200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 13.5616 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 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 18409439276271998162 5460574 1 9223237346680379746 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 141.16 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 2019.06.18 272.218 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 85.2 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 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 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 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 0 1 2 1 1