[
  {
    "molid": "mol37631",
    "smiles": "C[C@H](C(=O)O)[S+]([O-])[C@@H](C)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](C(=O)O)[S@@+](O)[C@@H](C)C(=O)[O-]",
        "std_free_energy": -4.93290376663208,
        "relative_population": 0.9901319497511393
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C[C@H](C(=O)[O-])[S@@+](O)[C@@H](C)C(=O)[O-]",
        "std_free_energy": -11.815855026245117,
        "relative_population": 0.9678110860507552
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.07999992370605,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]