[
  {
    "molid": "mol37629",
    "smiles": "CC(C)[C@@H](C(=O)O)[S+]([O-])[C@H](C(=O)O)C(C)C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)[C@@H](C(=O)[O-])[S+](O)[C@H](C(=O)O)C(C)C",
        "std_free_energy": -3.6481966972351074,
        "relative_population": 0.959897043398822
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@@H](C(=O)[O-])[S+]([O-])[C@H](C(=O)O)C(C)C",
        "std_free_energy": -8.68853759765625,
        "relative_population": 0.07320149566704404
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CC(C)[C@@H](C(=O)[O-])[S+](O)[C@H](C(=O)[O-])C(C)C",
        "std_free_energy": -11.227025032043457,
        "relative_population": 0.9267680215006594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]