7516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 15 16 4 5 6 9 7 10 8 11 8 12 13 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.9389 2.8898 0.5594 -0.3707 0.1253 -1.7349 -1.2388 -2.169 -0.0455 0.8197 -2.4592 -1.5774 -3.2312 2.2199 3.7568 3.0919 0.5543 -0.4127 0.2639 1.302 -1.0617 1.0145 -1.3492 -0.3111 2.3392 -1.8961 1.8227 -2.3812 -0.5349 1.526 -0.1285 -0.4425 0.0966 -0.1308 0.0515 -0.0023 0.0596 -0.0482 0.0137 -0.0402 -0.0093 0.1079 -0.0901 0.0216 -0.0754 0.0315 0.3229 -1.1294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D5C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.3594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 16.756 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18409730664091237301 21040471 1 18338231544756459169 23552423 10 18187928429941179166 29004967 10 16272214093402744316 369184 2 14908179737702568902 5084963 1 18341894099455744729 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.67 3.09 1.42 0.6 1.88 0.04 0 0.16 0.12 -0.44 -0.01 -0.05 0 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 316.309 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.7 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 16 1 -0.51 10 0.15 11 0.15 12 0.15 13 0.15 14 0.4 15 0.36 16 0.36 2 -0.71 3 0.1 4 -0.15 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 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 1