[
  {
    "molid": "mol30955",
    "smiles": "O=[N+]([O-])c1ccc2c(O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccc2c([O-])c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": -6.158719539642334,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc2c(O)c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": -11.641929626464844,
        "relative_population": 0.9835742309084038
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]