[
  {
    "molid": "mol30835",
    "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O",
        "std_free_energy": -5.107094764709473,
        "relative_population": 0.9886217617279429
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -9.85038948059082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]