[
  {
    "molid": "mol10422",
    "smiles": "COC(=O)c1cc(O)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cc(O)ccc1O",
        "std_free_energy": -6.656836986541748,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1cc([O-])ccc1O",
        "std_free_energy": -0.9312066435813904,
        "relative_population": 0.7600419073493326
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)c1cc(O)ccc1[O-]",
        "std_free_energy": 0.22170263528823853,
        "relative_population": 0.23995809265066737
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)c1cc([O-])ccc1[O-]",
        "std_free_energy": 10.335736274719238,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]