[
  {
    "molid": "mol30978",
    "smiles": "CC1=C/C(=C(\\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C/C(=C(\\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O",
        "std_free_energy": -1.9127888679504395,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=C/C(=C(\\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O",
        "std_free_energy": -7.621541500091553,
        "relative_population": 0.9986300071708278
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=C/C(=C(\\c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O",
        "std_free_energy": -1.6202563047409058,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]