[
  {
    "molid": "mol21714",
    "smiles": "O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)cc(Br)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)cc(Br)c1O",
        "std_free_energy": -2.6843276023864746,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)cc(Br)c1[O-]",
        "std_free_energy": -5.60292911529541,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]