[
  {
    "molid": "mol12261",
    "smiles": "CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C)cc3)c(O)c12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(C)cc3)c([O-])c12",
        "std_free_energy": -4.218345642089844,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(C)cc3)c(O)c12",
        "std_free_energy": -11.023337364196777,
        "relative_population": 0.9973887897635229
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.43,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]