[
  {
    "molid": "mol31744",
    "smiles": "O=C(O)C[C@@H](S)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)C[C@@H](S)C(=O)O",
        "std_free_energy": -0.19446764886379242,
        "relative_population": 0.9999982430046959
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)C[C@@H](S)C(=O)[O-]",
        "std_free_energy": -8.268547058105469,
        "relative_population": 0.5924292501444899
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[C@@H](S)C(=O)O",
        "std_free_energy": -7.8863959312438965,
        "relative_population": 0.40426893208600756
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]