[
  {
    "molid": "mol3330",
    "smiles": "Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "std_free_energy": -6.220455169677734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "std_free_energy": 13.500265121459961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -6.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -6.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -6.6399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -6.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]