57028399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 16 8 5 7 8 6 7 15 6 9 10 11 12 13 14 1 1 2 1 1 1 1 1 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 2.0196 2.1486 0.082 -2.1101 -0.7445 -2.1174 -0.7395 1.4612 -0.3752 -0.7084 -2.9249 -2.2515 -0.4092 -0.6479 -2.2554 2.9996 -1.1803 1.0737 0.0235 -0.7026 1.2058 0.6897 -1.1686 0.0589 1.9905 1.5632 1.2771 0.6919 -1.8986 -1.6102 -0.683 -1.1382 -0.0902 0.0543 0.0188 0.2137 0.1072 -0.2687 -0.035 -0.0001 -0.5593 1.1423 0.1774 -1.3568 0.7105 -1.0331 1.2241 -0.1032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03662F2F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.7044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18339081591809324764 14390081 3 18343299314076509504 16714656 1 18410576205908032053 18185500 45 18266458904460405247 20096714 4 18337390439677681016 21040471 1 18410291410668439444 23552423 10 18260551116910329454 24536 1 18339065030352043240 29004967 10 18263087767513137857 5084963 1 18200307710872326145 5460574 1 9367354733879756937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 142.94 3.05 1.36 0.59 0.45 0.04 0.01 -0.08 0.07 0.04 -0.01 -0.06 -0.01 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 281.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 86.2 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.65 15 0.36 16 0.5 2 -0.57 3 -0.66 4 -0.9 5 0.3 6 0.27 7 0.57 8 0.78 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 5 1 2 acceptor 1 4 cation 1 4 donor 3 1 2 8 anion 5 3 4 5 6 7 rings 8 0 0 0 0 0 0 0 1 1