[
  {
    "molid": "mol22988",
    "smiles": "COC(=O)c1ccc(C(=O)O)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccc(C(=O)O)cc1C(=O)O",
        "std_free_energy": 0.6259186863899231,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1ccc(C(=O)O)cc1C(=O)[O-]",
        "std_free_energy": -8.457574844360352,
        "relative_population": 0.5814773985576952
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)c1ccc(C(=O)[O-])cc1C(=O)O",
        "std_free_energy": -8.12873363494873,
        "relative_population": 0.4185226014423047
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-]",
        "std_free_energy": -12.79332160949707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.11,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]