53638658 1 2 3 4 5 6 7 8 9 8 8 8 6 6 1 1 1 1 6 2 1 1 2 2 3 4 4 4 4 8 5 9 5 5 6 7 1 1 1 1 2 1 1 1 4 1 5 6 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 1.8877 -1.5949 -0.5454 0.7521 -0.4994 0.7704 0.7779 2.6716 -2.4274 -0.0893 0.7196 -1.3018 0.7524 -0.0808 1.3887 1.3562 0.486 0.2006 0.0096 0.0076 -0.0031 -0.0118 -0.0024 0.8773 -0.923 0.0018 0.0142 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0332760200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.2122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.434 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9221586979774710150 16714656 1 18334584494862647732 20096714 4 18408886226244756280 21015797 1 9581038208751718485 5460574 1 9295288339427582656 5943 1 16886324292836697531 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 85.29 1.86 1.07 0.55 0.49 0.2 0 -0.2 -0.01 -0.24 0 0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 151.962 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 55.5 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 2 -0.65 3 -0.57 4 0.34 5 0.66 8 0.4 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 5 anion 5 1 0 1 0 0 0 1 1 1