[
  {
    "molid": "mol1597",
    "smiles": "Nc1ncccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncccc1[N+](=O)[O-]",
        "std_free_energy": -8.041400909423828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cccc1[N+](=O)[O-]",
        "std_free_energy": 2.604948043823242,
        "relative_population": 0.703524352667133
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncccc1[N+](=O)[O-]",
        "std_free_energy": 3.469085454940796,
        "relative_population": 0.296475647332867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]