[
  {
    "molid": "mol22572",
    "smiles": "C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O",
        "std_free_energy": -0.08624216914176941,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)O",
        "std_free_energy": -8.459328651428223,
        "relative_population": 0.2922874584063503
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]",
        "std_free_energy": -9.343628883361816,
        "relative_population": 0.7077125415936497
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)[O-]",
        "std_free_energy": -13.215489387512207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]