22118539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 8 8 8 8 7 6 6 6 6 1 1 1 1 2 -1 4 -1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 7 13 14 8 9 11 10 12 1 1 2 1 2 1 1 1 1 1 1 1 1 7 6 8 9 11 3 1 8 1 7 10 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.6644 -1.5039 -1.8724 1.5368 2.5811 -1.5986 -0.7421 0.6788 -1.4448 1.7006 -0.74 1.0793 -2.5157 -1.2105 1.5748 0.0306 -1.6833 -1.4605 -0.0248 1.4502 0.2764 0.7373 -0.5439 -0.3569 -0.3068 1.312 1.1564 2.0464 0.6071 1.4513 -0.0108 -0.7334 0.7019 -0.957 -0.7733 -0.4681 0.3247 -0.1425 -1.7023 -1.312 -1.292 -1.6872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0151808B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.0952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 10824077009221072325 18185500 45 17834967742535820919 21040471 1 17753042795979044013 21922407 69 17700435820445222571 24536 1 17775291564101333550 29004967 10 18343581832898714296 5084963 1 18268987755698249802 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 170.06 2.83 1.5 1.04 0.85 0.01 -0.18 0.65 -0.33 -0.41 0.23 -0.18 -0.09 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 333.891 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 101 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 16 7 31 6 36 22 2 33 21 20 27 9 32 29 23 14 5 13 25 4 11 37 10 19 17 18 12 3 24 28 34 30 8 35 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.34 10 0.91 13 0.36 14 0.36 2 -0.9 3 -0.9 4 -0.9 5 -0.9 6 -0.99 7 0.16 8 0.23 9 0.91 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 9 anion 3 4 5 10 anion 10 2 0 2 0 0 0 0 1 1