[
  {
    "molid": "mol38548",
    "smiles": "CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@@H]2SC1",
        "std_free_energy": -9.994952201843262,
        "relative_population": 0.9998153739865381
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@@H]2SC1",
        "std_free_energy": -1.233337163925171,
        "relative_population": 0.9924517572229196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]