[
  {
    "molid": "mol31612",
    "smiles": "C/C(=N\\O)c1cc([N+](=O)[O-])ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=N\\O)c1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -5.082427024841309,
        "relative_population": 0.9998751449976807
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=N\\O)c1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -3.857229471206665,
        "relative_population": 0.960550835357496
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=N\\[O-])c1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": 7.423547267913818,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]