[
  {
    "molid": "mol30569",
    "smiles": "CC(C)(C)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccc(O)c(O)c1",
        "std_free_energy": -7.4173173904418945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccc([O-])c(O)c1",
        "std_free_energy": 0.10472843050956726,
        "relative_population": 0.4392361820955891
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccc(O)c([O-])c1",
        "std_free_energy": -0.1395341157913208,
        "relative_population": 0.5607638179044109
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(C)c1ccc([O-])c([O-])c1",
        "std_free_energy": 14.483978271484375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 14.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]