[
  {
    "molid": "mol23017",
    "smiles": "O=C(O)c1cc(Br)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(Br)c(O)cc1O",
        "std_free_energy": -1.9121274948120117,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(Br)c(O)cc1O",
        "std_free_energy": -8.847972869873047,
        "relative_population": 0.9851032218832364
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(Br)c(O)cc1[O-]",
        "std_free_energy": -2.8975882530212402,
        "relative_population": 0.05497829899455574
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(Br)c([O-])cc1O",
        "std_free_energy": -5.741818428039551,
        "relative_population": 0.9449846827712227
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]