[
  {
    "molid": "mol21801",
    "smiles": "Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1",
        "std_free_energy": -6.459914684295654,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1",
        "std_free_energy": -2.840014696121216,
        "relative_population": 0.9661531852904621
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 4.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]