700 1 2 3 4 5 6 7 8 9 10 11 8 7 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 11 3 9 10 4 5 6 7 8 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 1.8198 -1.846 -0.5474 0.5737 -0.4629 -0.4534 0.5249 0.5303 -1.9373 -2.5814 2.5171 0.1639 -0.1503 0.5066 -0.5202 1.1496 1.1639 -1.1586 -1.1518 -0.7214 0.5534 -0.5138 -0.0044 -0.0043 0.0045 0.0042 0.8876 -0.8676 -0.8844 0.8979 -0.8436 -0.0564 -0.0037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002BC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -3 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9223230745505556353 20096714 4 18413389860416455504 21015797 1 9222355534059929634 5460574 1 9295292741726694147 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 71.47 2.18 0.73 0.57 0.04 0 0 0.01 -0.01 0 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 115.076 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 50.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.68 10 0.36 11 0.4 2 -0.99 3 0.27 4 0.28 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 4 0 0 0 0 0 0 0 1 1