[
  {
    "molid": "mol22228",
    "smiles": "CC(C)(S)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(S)C(=O)O",
        "std_free_energy": -2.978529214859009,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(S)C(=O)[O-]",
        "std_free_energy": -10.154248237609863,
        "relative_population": 0.9997225446843887
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)([S-])C(=O)[O-]",
        "std_free_energy": -1.0130279064178467,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.895,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]