[
  {
    "molid": "mol35518",
    "smiles": "Nc1cc(Br)cc([N+](=O)[O-])c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Br)cc([N+](=O)[O-])c1N",
        "std_free_energy": -7.127799987792969,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c([NH3+])cc(Br)cc1[N+](=O)[O-]",
        "std_free_energy": 3.8982114791870117,
        "relative_population": 0.6565086054585985
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(Br)cc([N+](=O)[O-])c1[NH3+]",
        "std_free_energy": 4.545985221862793,
        "relative_population": 0.3434913945414015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]