[
  {
    "molid": "mol35005",
    "smiles": "CC(C)(C(=O)O)[S+]([O-])CC(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(C(=O)[O-])[S@+](O)CC(=O)O",
        "std_free_energy": -4.476938247680664,
        "relative_population": 0.7528049366201224
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(C)(C(=O)O)[S@+](O)CC(=O)[O-]",
        "std_free_energy": -3.3319473266601562,
        "relative_population": 0.23956271123829262
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C(=O)[O-])[S@+](O)CC(=O)[O-]",
        "std_free_energy": -11.94691276550293,
        "relative_population": 0.9496655509434648
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]