[
  {
    "molid": "mol12238",
    "smiles": "CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12",
        "std_free_energy": -3.876880645751953,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12",
        "std_free_energy": -10.401674270629883,
        "relative_population": 0.9982128648581086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.65,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]