[
  {
    "molid": "mol10248",
    "smiles": "CC(SC(C)(C)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](SC(C)(C)C(=O)O)C(=O)O",
        "std_free_energy": -1.0754077434539795,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-]",
        "std_free_energy": -8.690258026123047,
        "relative_population": 0.5755682107829072
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O",
        "std_free_energy": -8.385651588439941,
        "relative_population": 0.42443178921709274
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H](SC(C)(C)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.847114562988281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.61999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]