6494 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 2 16 3 4 6 5 8 9 10 11 12 13 14 15 7 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 1 3 4 6 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.3435 -0.0162 -1.2812 0.4259 -1.8778 1.0944 1.9985 -1.0676 -2.0608 1.2853 0.7079 -0.3734 -1.1782 -2.1571 -2.7817 -1.0802 2.8001 -0.7957 -0.4996 0.0781 -1.8179 1.3019 0.4716 1.2617 0.3299 -0.6949 -2.2447 -1.6836 -2.5664 2.1431 1.0846 1.6217 -1.4308 1.9627 -1.3583 0.0051 0.6697 0.6412 -0.014 0.0227 0.0336 1.7164 0.6843 0.1098 1.6913 0.5922 -0.0139 -1.0495 0.5148 -1.3608 0.0434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000195E00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.3305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 13525963788910950514 20096714 4 18413110545639535224 21040471 1 18336552706512480528 23552449 1 17690000458733910696 24536 1 17904474457018244616 29004967 10 17614277771465323235 5084963 1 18342470269329150152 5943 1 17623521503053435774 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 2.19 1.72 0.92 0.07 0.42 -0.23 -1.42 0.2 -0.29 0.19 0.12 0.23 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 252.768 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 4 5 2 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 16 0.4 17 0.18 2 0.48 6 -0.2 7 -0.18 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 4 1 1 acceptor 1 1 donor 1 5 hydrophobe 1 7 hydrophobe 7 1 0 1 0 0 0 0 1 1