[
  {
    "molid": "mol31611",
    "smiles": "C/C(=N\\O)c1c(O)cccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\O)c1c([O-])cccc1[N+](=O)[O-]",
        "std_free_energy": -2.8451826572418213,
        "relative_population": 0.9069968468820157
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=N\\[O-])c1c(O)cccc1[N+](=O)[O-]",
        "std_free_energy": -0.5676770806312561,
        "relative_population": 0.09300315311798438
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=N\\[O-])c1c([O-])cccc1[N+](=O)[O-]",
        "std_free_energy": 8.37873363494873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]