11579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 7 7 7 6 8 16 8 5 6 9 10 8 11 12 7 13 14 15 2 1 1 2 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 2.1193 -2.9193 -2.1915 0.5268 -0.5708 1.9191 3.0665 -1.9501 0.4352 0.4323 -0.4816 -0.4757 3.0117 3.0225 4.0147 -3.8178 1.2947 0.8702 -1.2806 -0.524 0.535 0.0812 -0.8948 -0.0817 -1.1566 -1.1644 1.17 1.1656 -1.4933 -1.5419 -0.3502 0.4767 -0.0221 0.0291 -0.0218 -0.0081 -0.0032 -0.0035 0.03 -0.0005 -0.8984 0.8764 -0.892 0.888 0.9427 -0.8494 0.0205 0.031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002D3B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.0887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18409729573127333150 12932764 1 17385997360495309730 14325111 11 18410856585578391906 14390081 3 18341328972070130753 19973954 147 18410013268591963017 23552423 10 18260830427239269206 29004967 10 16559037090434087698 3248919 1 17275111621413472271 5460574 1 9223234048156045926 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.03 4.8 1.17 0.58 0.03 0.01 0 -0.31 0.04 0.06 0 0.04 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 272.639 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 3 2 4 15 5 11 6 7 10 13 18 12 14 8 9 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.57 16 0.5 2 -0.65 3 -0.57 4 0.06 5 0.06 6 0.45 7 0.06 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 8 0 0 0 0 0 0 0 1 3