21956663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 4 6 6 6 7 7 7 5 5 5 5 6 7 8 9 10 11 12 13 14 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 1.4594 0.7067 1.4827 -0.8913 0.593 -1.6731 -1.6774 -0.8973 -1.7586 -1.2144 -2.6915 -1.7473 -1.2245 -2.7 -1.4412 -0.0567 1.4653 0.0108 0.0098 -1.2396 1.2516 0.0206 -1.3117 -2.1608 -1.2104 1.3131 2.1772 1.2214 0.6406 -1.7786 0.5737 0.4801 0.0177 0.0428 0.0236 1.5793 -1.0459 0.4129 0.4474 -1.0669 0.3906 0.4167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014F083700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.1223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 11876787864510249150 21040471 1 18263935332291378713 24536 1 18193529294617115745 29004967 10 17974007542183193411 5084963 1 17985272021535093128 5943 1 9022071558593526198 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 149.67 2.28 1.69 1.25 0.51 0.03 0.77 0.03 -0.36 -0.19 -0.4 -0.45 -0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 244.373 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.2 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 4 1 -0.29 2 -0.29 3 -0.29 5 0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 3 4 6 7 hydrophobe 7 0 0 0 0 0 0 0 1 1