59837086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 9 6 7 10 8 11 12 13 14 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.18 1.7908 1.1656 0.0382 -0.9191 -2.3118 -0.8499 -2.3964 1.3026 -0.7151 -2.5683 -3.0604 -0.9492 0.103 -1.6449 -2.1369 -3.4152 -1.7236 0.8434 -1.0064 0.9301 0.0941 -0.5417 0.0033 -2.0462 1.5134 0.2098 -0.3296 -0.2287 -0.4798 -2.2864 -2.4675 -2.5621 1.801 1.8595 2.0368 -0.8278 0.3 1.1119 -0.6477 0.1947 -0.1289 -0.0301 0.05 -0.0219 1.2521 -1.1699 0.5096 -1.0946 0.3 0.5181 1.0738 -0.1516 -0.6363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03910A9E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 9.4282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18342174505033324689 21040471 1 18410853265531826791 23552423 10 18259701211517752595 23552449 1 18052533567369397567 24536 1 17969490679338090382 29004967 10 13190337971922378637 5084963 1 18187920643223357351 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 157.53 3.17 1.67 0.78 0.32 0.64 0.05 -1.2 -0.15 0.54 0.06 -0.22 -0.14 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 293.437 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 100.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 11 5 12 8 10 4 9 7 13 3 2 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 6 1 -0.34 2 -0.34 3 -0.34 4 -0.56 5 0.28 9 1.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 2 1 4 acceptor 1 8 hydrophobe 9 1 0 1 0 0 0 0 1 1