479307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 3 19 20 4 21 22 4 5 9 6 10 7 11 12 8 13 14 8 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 5 4 9 2 1 4 2 6 3 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -1.9401 1.1969 -0.9958 0.3805 -0.8821 1.1313 -0.1269 1.2362 -1.4224 0.2465 -1.8789 -0.3638 2.1373 0.6105 -0.7239 0.0036 1.899 1.6986 -2.0605 -2.8565 0.7302 2.0852 -0.4781 -1.5513 -0.6247 -1.1134 0.7063 -0.0167 1.7843 1.2936 -1.3757 -1.9811 1.0805 0.5311 -0.3607 0.1759 2.1002 2.67 1.1586 2.0602 -1.3766 -0.2146 -2.3199 -1.9197 0.8631 -0.8861 -0.2513 0.2529 -1.0146 1.0266 -0.2353 0.2446 -0.9288 0.9111 -1.2802 -1.9661 1.298 1.9732 0.6288 -0.8675 -0.6186 0.8771 1.3289 0.5032 -1.3657 -0.5487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007504B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -4.3614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12146752809766890026 137420 1 13047356225700190679 16714656 1 18046904059293001980 18185500 45 16174522828819534892 21040471 1 17618508017862131793 29004967 10 18339928116873047426 5084963 1 17905590452292464610 5943 1 17112950419563410002 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.67 1.8 1.75 1.05 0.47 0.16 0 -0.22 -0.19 -0.26 0.17 -0.18 0.04 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 296.223 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.99 19 0.36 2 -0.99 20 0.36 21 0.36 22 0.36 3 0.27 4 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 3 4 5 6 7 8 rings 8 2 2 0 0 0 0 0 1 1