[
  {
    "molid": "mol34449",
    "smiles": "CC1=CC(=O)C(C(C)C)=C/C1=C(\\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=CC(=O)C(C(C)C)=C/C1=C(\\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -8.062631607055664,
        "relative_population": 0.9994853198028857
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=CC(=O)C(C(C)C)=C/C1=C(\\c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -0.41075223684310913,
        "relative_population": 0.36068003849590885
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -0.9820331931114197,
        "relative_population": 0.6385961181864225
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]