[
  {
    "molid": "mol1689",
    "smiles": "CC(C)Nc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -7.5133209228515625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 3.679997205734253,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]