[
  {
    "molid": "mol31561",
    "smiles": "C=CC[n+]1ccc(/C=N/O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC[n+]1ccc(/C=N/[O-])cc1",
        "std_free_energy": -2.4114956855773926,
        "relative_population": 0.9902030555391715
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[n+]1ccc(/C=N/O)cc1",
        "std_free_energy": -5.940582275390625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]