[
  {
    "molid": "mol17048",
    "smiles": "O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1CC1",
        "std_free_energy": -7.434175491333008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]