419889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 7 7 7 8 8 8 6 7 6 5 18 19 5 6 9 10 11 12 8 13 14 15 16 17 1 1 2 1 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 1.1763 0.0296 -3.6113 -1.1638 -2.4609 0.0538 2.419 3.5572 -1.1239 -1.1107 -2.5057 -2.5059 2.4812 2.4775 4.5246 3.4982 3.5018 -3.5944 -4.4676 0.4452 -1.5568 0.6543 0.563 -0.2403 -0.3337 -0.2649 0.7331 1.1845 1.2117 -0.8585 -0.9176 -0.8942 -0.8963 0.2231 1.382 1.384 1.2097 0.1028 0.0012 0.0057 0.008 0.0047 -0.0195 0.0044 -0.0005 -0.004 0.9072 -0.8775 -0.923 0.8409 0.8943 -0.8941 -0.0054 -0.8841 0.8749 0.8624 0.0428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006683100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.5296 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 17385443211214876997 14325111 11 18410573989462281670 14390081 3 18341611495071531193 21293036 1 18201437003740113461 23235685 24 18410570690916861828 5460574 1 9295290542856458372 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 5.7 1.04 0.58 0.15 0.28 0 -1.82 0.01 0.03 0 0.03 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 266.228 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 34 29 13 28 19 12 10 25 7 32 11 18 26 15 24 23 33 21 20 22 6 30 3 2 14 5 4 8 27 16 31 9 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.43 18 0.36 19 0.36 2 -0.57 3 -0.99 4 0.06 5 0.27 6 0.66 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 cation 1 3 donor 8 0 0 0 0 0 0 0 1 1