[
  {
    "molid": "mol15942",
    "smiles": "CC(C)CS(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[S@@](=O)O",
        "std_free_energy": -2.2508280277252197,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[S@@](=O)[O-]",
        "std_free_energy": -11.448979377746582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]