[
  {
    "molid": "mol31587",
    "smiles": "CCCC[n+]1ccc(/C=N/O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC[n+]1ccc(/C=N/[O-])cc1",
        "std_free_energy": -2.1909677982330322,
        "relative_population": 0.9976729145966742
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[n+]1ccc(/C=N/O)cc1",
        "std_free_energy": -6.519615650177002,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]