[
  {
    "molid": "mol34448",
    "smiles": "CC1=CC(=O)C(C(C)C)=C/C1=C(\\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=CC(=O)C(C(C)C)=C/C1=C(\\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -8.246084213256836,
        "relative_population": 0.9994581642150804
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=CC(=O)C(C(C)C)=C/C1=C(\\c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": 0.39805594086647034,
        "relative_population": 0.2018603775939916
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -0.9763064384460449,
        "relative_population": 0.7978643836407324
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.13000011444092,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]