[
  {
    "molid": "mol35678",
    "smiles": "Cc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -9.807604789733887,
        "relative_population": 0.6747917428758784
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -9.071340560913086,
        "relative_population": 0.3231575209724182
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -12.360213279724121,
        "relative_population": 0.9999818051958755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]