{ "per_file": { "4mer": { "entities": 17842, "conformers": 12205128, "rotamers": 34346838, "atom_rows": 850930479, "atoms_min": 28, "atoms_max": 102, "atoms_mean": 64.63630758883534, "heavy_min": 16, "heavy_max": 57, "conf_min": 1, "conf_max": 12268, "conf_mean": 684.0672570339648, "conf_median": 508.0, "energy_total_ha": [ -160.32992018, -51.29097103 ], "energy_linref_ev": [ -2.255190729196256, 3.156041386770599 ], "energy_linref_ev_p01_p99": [ -0.6084907711413537, 2.0704798310744503 ], "energy_relative_kcal_max": 5.999994587209298, "energy_relative_kcal_p99": 5.959275497434567 }, "5mer": { "entities": 13644, "conformers": 14134609, "rotamers": 35114181, "atom_rows": 1196562927, "atoms_min": 45, "atoms_max": 126, "atoms_mean": 80.68425681618294, "heavy_min": 24, "heavy_max": 67, "conf_min": 6, "conf_max": 8486, "conf_mean": 1035.9578569334506, "conf_median": 825.0, "energy_total_ha": [ -189.664344, -77.69600287 ], "energy_linref_ev": [ -2.058761439801439, 1.0325446762045754 ], "energy_linref_ev_p01_p99": [ -0.9942234926797839, 0.5484737692384283 ], "energy_relative_kcal_max": 5.999994587209298, "energy_relative_kcal_p99": 5.963222532018599 }, "6mer": { "entities": 4712, "conformers": 4921068, "rotamers": 13395496, "atom_rows": 494881501, "atoms_min": 53, "atoms_max": 136, "atoms_mean": 96.74278438030561, "heavy_min": 29, "heavy_max": 74, "conf_min": 28, "conf_max": 5619, "conf_mean": 1044.3692699490662, "conf_median": 879.0, "energy_total_ha": [ -212.7212135, -92.95873214 ], "energy_linref_ev": [ -2.4124969201180586, 0.7664794618354706 ], "energy_linref_ev_p01_p99": [ -1.3957112261139424, 0.3918158246987099 ], "energy_relative_kcal_max": 5.999994587209298, "energy_relative_kcal_p99": 5.9637119894042785 } }, "total": { "entities": 36198, "conformers": 31260805, "atoms_min": 28, "atoms_max": 136, "conf_min": 1, "conf_max": 12268, "conf_mean": 863.6058622023317, "energy_linref_ev": [ -2.4124969201180586, 3.156041386770599 ], "energy_relative_kcal_max": 5.999994587209298, "elements": [ "H", "C", "N", "O", "S" ], "element_atom_rows_once": { "H": 1321858, "C": 936332, "N": 206502, "O": 232683, "S": 12574 } } }