263520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 13 13 14 14 16 17 17 16 18 11 12 15 11 15 22 12 15 23 10 11 12 10 13 14 19 16 20 17 21 18 18 24 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -3.9474 -5.2792 2.8058 0.208 4.7999 3.7855 2.5049 1.3915 -1.0971 0.271 2.699 1.2806 -1.8048 -1.6558 3.7698 -3.1021 -2.9532 -3.6763 0.3118 -1.3528 -1.1028 4.7009 2.4758 -3.385 -0.5454 -0.7885 2.4846 -1.4758 -1.6571 0.405 -1.5474 0.5799 0.7941 1.3152 1.2684 -0.8939 0.412 0.6951 -0.9811 -0.081 0.202 -0.1861 2.3967 0.4963 0.9945 0.8341 -2.5581 0.1269 2.2819 -0.6573 0.2891 -0.2837 0.0119 0.1504 -0.1319 0.004 -0.1437 0.0016 0.162 -0.1508 0.9858 -1.4089 0.0105 0.8469 -1.5478 -0.42 0.1113 1.9718 -2.2953 0.2553 -0.2352 -2.5427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004056000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.4792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17822291253777467354 11471102 20 18411134745093629196 11615757 297 18343863311901373346 11796584 16 16805879581485056074 12236239 1 17561081419202401085 13296908 3 17821732749320841241 13862211 1 18339640028480559798 14386348 63 17894352185389924195 15219456 202 18186800300751267485 15375358 24 17822283626548435269 15375462 189 17775564269045060697 16752209 62 15140966209558748625 16945 1 18412823573605663684 17870717 6 16950288373430307251 1813 80 17987812804350088548 18175812 5 17967814967967342989 18186145 218 18202284727532332420 19050596 39 17632581539116944347 19141452 34 17969236671663902899 19422 9 17632580461206785861 19862831 5 14057006013757545991 200 152 18272081691377420637 20028762 73 18131624603841365967 20279233 1 17822008726934455369 204376 136 18122902298821077896 20645477 70 18409721867998260758 20871999 31 16660649522571879365 21065201 7 16732976522649444281 21267235 1 18343587330167086374 22112679 90 17132112450641184393 23557571 272 17385714790645187965 23559900 14 16950281806303634922 2871803 45 18114175324453830571 3286 77 18410009927323541932 474 4 17557691753461076296 6049 1 17967253100161453724 77492 1 17489587887340552173 90316 7 17060346184477648345 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.6 9.39 1.65 1.34 0.26 0.21 -0.39 -3.19 -0.31 -1.96 -0.05 2.14 -0.08 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 733.9 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 193.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 -0.18 11 0.62 12 0.62 13 -0.15 14 -0.15 15 0.69 16 0.18 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.37 23 0.37 24 0.15 3 -0.57 4 -0.57 5 -0.57 6 -0.49 7 -0.49 8 0.03 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 8 11 12 15 rings 6 9 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 5