5447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 4 5 6 16 7 17 6 8 9 7 10 11 12 13 14 15 1 1 1 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 17 0.0045 -3.0053 3.0064 -1.347 1.343 -2.6666 2.665 -1.4342 -1.1009 1.4307 1.098 -2.6132 -3.4647 2.6276 3.464 -3.856 2.2869 -0.3782 -0.7226 -0.7182 0.8104 0.8062 0.1016 0.101 1.4228 1.4584 1.4235 1.452 -0.5203 0.8385 -0.5212 0.8368 -1.1449 -1.3615 0.0001 0.5827 -0.5854 -0.2635 0.2661 -0.5249 0.525 0.6399 -1.1102 -0.6341 1.1149 -1.4251 -0.6615 1.4257 0.6584 0.3743 -0.7044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000154700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.663 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 11062470 55 11743836971484556898 12932741 1 18188196680602932661 14325111 11 18410852165914755936 29004967 10 18060415811525744096 5460574 1 9871750217054609744 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 136.17 5.26 0.94 0.78 0.01 0.06 0 -0.94 0 0 0 0 -0.05 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 224.187 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 27 6 20 16 18 2 26 7 25 8 3 4 14 23 12 21 19 9 24 5 22 10 13 11 15 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.46 16 0.4 17 0.4 2 -0.68 3 -0.68 4 0.23 5 0.23 6 0.28 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 7 0 0 0 0 0 0 0 1 1