[
  {
    "molid": "mol30580",
    "smiles": "O=C(O)c1ccc(O)c(O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(O)c(O)c1O",
        "std_free_energy": -3.1741223335266113,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc([O-])c([O-])c1O",
        "std_free_energy": 6.027788162231445,
        "relative_population": 0.5844994814843224
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc([O-])c(O)c1[O-]",
        "std_free_energy": 6.754434585571289,
        "relative_population": 0.2826217610976088
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([O-])c1ccc(O)c([O-])c1[O-]",
        "std_free_energy": 7.767979145050049,
        "relative_population": 0.10257199179170613
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(O)c(O)c1O",
        "std_free_energy": -9.684822082519531,
        "relative_population": 0.996541329863938
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc([O-])c(O)c1O",
        "std_free_energy": -4.781885147094727,
        "relative_population": 0.7656738832524562
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(O)c([O-])c1O",
        "std_free_energy": -3.362297773361206,
        "relative_population": 0.1851504921506827
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.195,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]