[
  {
    "molid": "mol37427",
    "smiles": "CC(=O)N[C@@H](CSc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](CSc1ccccc1)C(=O)O",
        "std_free_energy": -2.994783878326416,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](CSc1ccccc1)C(=O)[O-]",
        "std_free_energy": -10.375158309936523,
        "relative_population": 0.9999888850041667
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]