[
  {
    "molid": "mol22591",
    "smiles": "C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O",
        "std_free_energy": -0.12045599520206451,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)O",
        "std_free_energy": -9.675323486328125,
        "relative_population": 0.7567376709544572
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)[O-]",
        "std_free_energy": -8.540447235107422,
        "relative_population": 0.24326232904554287
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)[O-]",
        "std_free_energy": -12.858802795410156,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.91,
        "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"
      }
    ]
  }
]