[
  {
    "molid": "mol34079",
    "smiles": "O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1",
        "std_free_energy": -2.355823040008545,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)[O-])N1",
        "std_free_energy": -10.939430236816406,
        "relative_population": 0.9999947769607762
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.02999997138977,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]