[
  {
    "molid": "mol25091",
    "smiles": "CCc1c(O)c(O)cc[n+]1CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c([O-])c(O)cc[n+]1CC",
        "std_free_energy": -4.740749835968018,
        "relative_population": 0.324962154670044
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1c(O)c([O-])cc[n+]1CC",
        "std_free_energy": -5.4718098640441895,
        "relative_population": 0.675037845329956
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(O)c(O)cc[n+]1CC",
        "std_free_energy": -0.29141008853912354,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]