[
  {
    "molid": "mol12239",
    "smiles": "CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1",
        "std_free_energy": 8.748719215393066,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1",
        "std_free_energy": -3.578303098678589,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.49,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]