[
  {
    "molid": "mol844",
    "smiles": "CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
        "std_free_energy": -6.155311584472656,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1",
        "std_free_energy": 1.1783180236816406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]