5460177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 5 14 6 15 7 8 16 6 7 9 10 11 8 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 1 7 6 9 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.8774 2.233 -0.5077 -2.911 0.7149 1.9752 -0.5438 -1.8381 0.5703 2.8463 1.8832 -1.7509 -2.0515 0.2125 2.2883 -3.0395 1.6427 -0.846 -1.3915 -0.257 0.6337 -0.2195 -0.1714 0.609 1.1177 0.3984 -1.0035 1.3336 1.1273 2.332 -0.1435 -0.8463 -0.478 -0.6764 0.0378 -0.2368 0.5072 0.5757 0.1989 0.0717 1.48 0.8172 1.3335 -0.7411 1.0104 -0.3114 -1.3466 0.5261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005350D100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.0606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18335704879920582376 20096714 4 18261108633766979729 21040471 1 18339919445376125353 23552423 10 18263077880562011579 24536 1 18193262216376036368 29004967 10 18333452023587160160 5084963 1 18343018891566947665 5460574 1 8502373351513607217 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 3.26 1.25 0.73 1.18 0.16 -0.02 -0.48 0.28 -0.22 0.16 -0.24 0.02 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 261.152 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 88.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 19 3 20 6 21 17 13 11 9 16 8 14 10 18 7 12 4 1 15 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.68 14 0.4 15 0.4 16 0.4 2 -0.68 3 -0.57 4 -0.68 5 0.34 6 0.28 7 0.45 8 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 8 1 1 0 0 0 0 0 1 4