[
  {
    "molid": "mol36519",
    "smiles": "CN1CSC[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CSC[C@H]1C(=O)[O-]",
        "std_free_energy": -10.124567031860352,
        "relative_population": 0.9986647807234024
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CSC[C@H]1C(O)=[OH+]",
        "std_free_energy": 4.11735200881958,
        "relative_population": 0.10850178613570147
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CSC[C@H]1C(=O)O",
        "std_free_energy": 2.0112152099609375,
        "relative_population": 0.8914982138642985
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]