[
  {
    "molid": "mol6101",
    "smiles": "CC(N)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](N)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -2.9739990234375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -7.84990119934082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]