[
  {
    "molid": "mol1045",
    "smiles": "O=C(O)c1c(Br)cccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1c(Br)cccc1[N+](=O)[O-]",
        "std_free_energy": -0.6396729946136475,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1c(Br)cccc1[N+](=O)[O-]",
        "std_free_energy": -12.876982688903809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.37000000476837,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]