[
  {
    "molid": "mol17516",
    "smiles": "Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1",
        "std_free_energy": -4.529240608215332,
        "relative_population": 0.9673000223407024
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1",
        "std_free_energy": -9.863924026489258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]