[
  {
    "molid": "mol9792",
    "smiles": "CC(SC(C)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](S[C@H](C)C(=O)O)C(=O)O",
        "std_free_energy": -0.9925061464309692,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](S[C@H](C)C(=O)O)C(=O)[O-]",
        "std_free_energy": -8.489530563354492,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H](S[C@H](C)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.395029067993164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]