[
  {
    "molid": "mol31017",
    "smiles": "Cc1cc(O)c(C(C)C)cc1C1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(O)c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21",
        "std_free_energy": -0.33587175607681274,
        "relative_population": 0.47722634934384117
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21",
        "std_free_energy": -0.42702943086624146,
        "relative_population": 0.5227736506561589
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21",
        "std_free_energy": 10.135421752929688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]