[
  {
    "molid": "mol19509",
    "smiles": "O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1",
        "std_free_energy": -1.4152740240097046,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1",
        "std_free_energy": -10.533622741699219,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C(=O)[CH-]C(=O)c1ccc(-c2ccc(Br)cc2)cc1",
        "std_free_energy": -3.9867477416992188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]