[
  {
    "molid": "mol9814",
    "smiles": "CCC(C)SCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)SCC(=O)O",
        "std_free_energy": -3.2487571239471436,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@H](C)SCC(=O)[O-]",
        "std_free_energy": -9.683107376098633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.768,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]