[
  {
    "molid": "mol6670",
    "smiles": "CCOC(=O)NCc1c([N+](=O)[O-])ncn1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)NCc1c([N+](=O)[O-])[nH+]cn1C",
        "std_free_energy": 5.597161293029785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]