[
  {
    "molid": "mol22615",
    "smiles": "O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1",
        "std_free_energy": -0.5801177024841309,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)[O-])C[C@@H]2O1",
        "std_free_energy": -8.119763374328613,
        "relative_population": 0.5060517216736283
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)O)C[C@@H]2O1",
        "std_free_energy": -8.095555305480957,
        "relative_population": 0.4939482783263716
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C[C@@H]2O1",
        "std_free_energy": -11.413034439086914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.97,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]