[
  {
    "molid": "mol31568",
    "smiles": "OCC[n+]1ccc(/C=N/O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CCO)cc1",
        "std_free_energy": -2.6178243160247803,
        "relative_population": 0.9995740259877564
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]/N=C/c1cc[n+]([CH-]CO)cc1",
        "std_free_energy": 4.208556652069092,
        "relative_population": 0.6143454618225891
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]CC[n+]1ccc(/C=N/[O-])cc1",
        "std_free_energy": 4.789585113525391,
        "relative_population": 0.34361744149697954
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]