57452788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 3 16 7 15 4 14 5 6 8 10 9 11 8 9 12 13 1 1 1 1 1 1 2 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 3.4862 -3.1607 2.3257 0.9343 0.0494 0.4429 -1.8179 -1.3267 -0.9331 0.4188 1.085 -2.0111 -1.304 2.6043 -3.3217 4.4366 0.6343 0.371 -0.5356 -0.3057 -1.3837 0.9997 0.1491 -1.1564 1.2272 -2.406 1.8746 -2.0002 2.2488 -1.5121 1.3303 0.0148 -0.0595 -0.0222 0.0358 0.0225 -0.0015 0.0317 -0.0072 -0.0163 0.0168 -0.0091 0.0552 -0.0351 0.0251 0.0134 -0.013 0.6553 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036CA8F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.99 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18337666520280917778 14325111 11 18410575059051628132 14390081 3 18342455954572333152 15310529 11 16733254686222050888 16714656 1 18411136935141808742 16945 1 18411417301990583249 20871998 184 18129387170692687719 21040471 1 18411135797001933491 21293036 1 18410848880517845965 23235685 24 18411695478479967789 23402655 69 18196072367309907549 23552423 10 18044655536507468260 2748010 2 18123183777696493301 29004967 10 18040725731499302081 369184 2 16153421766369164864 5084963 1 18200309901405880410 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 178.21 4.37 1.37 0.61 2.31 0.13 0 -0.86 0.09 -0.21 0 0.05 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 358.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 106.6 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.15 10 0.15 11 0.15 12 0.15 13 0.15 14 0.4 15 0.45 16 0.18 2 -0.53 3 -0.53 4 0.1 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 2