9208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 2 4 10 4 5 7 6 8 11 9 12 10 13 9 14 15 16 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.2044 2.3929 0.0012 0.0338 -1.2295 -1.1752 1.2147 -2.4263 -2.3988 2.3827 -1.2628 -1.1771 1.2532 -3.3751 -3.3276 3.3536 1.3568 0.6784 -0.7086 0.6964 -1.387 1.3873 -1.3963 -0.6755 0.7139 -0.6654 -2.4742 2.4756 -2.4814 -1.2033 1.2769 -1.1458 0 -0.0001 0.0001 0.0001 0 0.0001 0.0001 -0.0001 -0.0001 -0.0001 0 0.0001 0.0001 -0.0003 -0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023F800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.0522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.18 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 9115387874625703503 12524768 44 18340491053978496559 12897270 3 18410573998062765903 14325111 11 18410855455870332133 16945 1 18410856555397621767 18185500 45 18339359785362416903 193761 8 15888559675640509479 19973954 147 18411141320277050661 21040471 1 18410573937975434624 23402655 69 18196354954519533093 23552423 10 18261114092591252622 241688 4 18408039602417943577 2748010 2 18410574002347157735 29004967 10 18334581260483196539 369184 2 16805318890230413211 5084963 1 18272650129945670403 528886 8 18411414003524317323 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 195.83 3.45 1.64 0.6 0.21 0.01 0 -0.02 0 -0.05 0 -0.03 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 429.659 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.31 10 0.16 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.31 4 0.31 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 1 2 3 4 7 10 rings 6 3 4 5 6 8 9 rings 10 0 0 0 0 0 0 0 1 1