[
  {
    "molid": "mol30964",
    "smiles": "CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12",
        "std_free_energy": -3.562990427017212,
        "relative_population": 0.8963782759531953
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC(=O)[N-]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12",
        "std_free_energy": -1.4029241800308228,
        "relative_population": 0.10336808511923522
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12",
        "std_free_energy": -9.92953872680664,
        "relative_population": 0.9974966488604688
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.75,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]