[
  {
    "molid": "mol36997",
    "smiles": "CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c(O)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c([O-])c1C",
        "std_free_energy": -5.245326519012451,
        "relative_population": 0.9972945146502272
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c(O)c1C",
        "std_free_energy": -1.2755885124206543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]