6503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 6 17 7 18 8 19 5 15 16 6 7 8 9 10 11 12 13 14 1 1 1 1 1 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 15 16 17 18 19 -2.4461 0.028 2.4391 -0.0167 -0.0027 -1.255 0.0035 1.2498 -1.2582 -1.3004 -0.892 0.8746 1.3051 1.2408 0.8372 -0.0087 -2.3919 0.0276 2.5768 0.3527 -2.1555 0.3839 1.3581 0.2759 0.416 -1.06 0.4289 1.369 -0.3843 -1.161 -1.1451 -0.356 1.3913 1.3228 2.262 1.0543 -2.9684 -0.5378 0.068 0.0907 0.0634 -1.0446 -0.047 0.8439 -0.8172 0.843 1.3859 1.5902 -1.4414 -1.4766 1.6055 1.3676 -1.6008 -0.5732 -0.6031 -0.4429 -0.2123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000196700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 11.3073 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 16694984865557572372 16714656 1 18335702758338736924 21040471 1 18343303703443070904 23552449 11 17981889640410826403 29004967 10 18040725727156985457 5084963 1 17346599676992111257 5943 1 11164062213672689429 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 142.05 2.26 1.51 0.98 0.01 0.99 -0.09 -0.67 0.36 -0.02 -0.14 0 -0.18 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 259.473 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 90.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 5 6 3 9 4 2 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 13 1 -0.68 15 0.36 16 0.36 17 0.4 18 0.4 19 0.4 2 -0.68 3 -0.68 4 -0.99 5 0.27 6 0.28 7 0.28 8 0.28 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 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 8 0 0 0 0 0 0 0 1 1