141082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 4 4 5 5 5 6 6 7 7 3 3 5 8 9 4 6 10 11 12 13 14 7 15 16 17 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.4785 1.7896 0.4956 -0.7707 3.0106 -1.9811 -3.0225 1.8916 1.7121 -0.8489 -0.6702 2.9374 3.9176 3.1181 -2.0194 -3.8771 -3.0423 -1.2631 0.7527 -0.0332 0.809 -0.142 -0.0465 -0.077 1.4021 1.3794 1.4046 1.4897 -0.7981 0.4619 -0.7752 -0.6611 -0.7115 0.524 0.1016 -0.0645 0.077 0.1669 -0.1782 0.3681 -0.4708 0.8113 -0.9591 -0.7491 1.0188 -1.0518 -0.2792 0.7086 1.2641 -0.2626 -1.3732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002271A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.4036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 15213018254118913437 12897270 3 18409164407202993149 14325111 11 18410294730825923752 14390081 3 18334572447453190397 16714656 1 18411139159897944804 21040471 1 18337111279899274576 21293036 1 18335704982968253116 29004967 10 18260835894917221049 5084963 1 18343866610610538000 5460574 1 8286202742637567712 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 4.52 0.96 0.67 0.17 0.08 -0.01 0.13 -0.66 -0.16 0.03 0.13 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 248.689 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 15 4 10 14 7 12 5 9 11 8 3 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.57 15 0.15 16 0.15 17 0.15 2 0.06 3 0.45 4 0.2 6 -0.29 7 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 5 hydrophobe 1 7 hydrophobe 7 0 0 0 0 0 0 0 1 5