6163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 1 1 2 2 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 18 19 -0.0001 -1.2746 1.2746 0 0.0001 -2.5838 2.5837 -3.5837 3.5837 -2.6653 -2.78 2.7799 2.6653 -4.6057 -3.5029 -3.3869 4.6057 3.3868 3.5031 -0.5409 0.4805 0.4806 -1.1707 -1.3443 -0.0422 -0.0421 1.0896 1.0895 -0.5204 -0.7899 -0.7899 -0.5201 0.7211 1.5859 1.8503 0.721 1.8504 1.5857 0.0151 0.0854 0.0854 -1.2926 1.224 -0.0821 -0.0821 0.0235 0.0235 -1.0637 0.6935 0.6933 -1.0638 -0.101 0.9962 -0.7392 -0.1012 -0.739 0.9962 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000181300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.7758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.166 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 15719395018687193367 10857977 72 13117995630216442148 11062470 55 14620796011411237568 12897270 3 17561363959246670073 14128692 85 10015571831246570115 14325111 11 18410575088958065704 14390081 3 18409729526273297305 170605 34 18411139091479122425 20211469 26 8574440819813444656 20653085 51 18201725110341508000 21293036 1 16917066684988278093 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 165.59 5.72 1.24 0.87 0 0.09 0.02 -3.34 0.04 0 -0.05 0 0.35 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 287.504 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 3 9 10 11 6 7 4 14 13 5 8 2 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 7 1 1.67 2 -0.46 3 -0.46 4 -0.65 5 -0.65 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 1.8.1 OEShape openeye.com 2012.02.08 2 1 4 acceptor 1 5 acceptor 9 0 0 0 0 0 0 0 1 1