[
  {
    "molid": "mol37422",
    "smiles": "O=C(O)[C@H](CS)NS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])[C@H](C[S-])[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -0.5714111328125,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@H](C[S-])NS(=O)(=O)c1ccccc1",
        "std_free_energy": -2.8116817474365234,
        "relative_population": 0.9131800232966897
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])[C@H](CS)[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -0.28805065155029297,
        "relative_population": 0.07320779783057905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0500001907349,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]