[
  {
    "molid": "mol23753",
    "smiles": "Nc1cccc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc([N+](=O)[O-])c1O",
        "std_free_energy": -5.8910956382751465,
        "relative_population": 0.9997507391367377
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc([N+](=O)[O-])c1O",
        "std_free_energy": 5.094314098358154,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -3.218750476837158,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]