[
  {
    "molid": "mol15567",
    "smiles": "CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -5.256819248199463,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.454141139984131,
        "relative_population": 0.41143425968644454
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.812180519104004,
        "relative_population": 0.5885657403135555
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]