[
  {
    "molid": "mol37721",
    "smiles": "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]",
        "std_free_energy": -10.3096342086792,
        "relative_population": 0.9996989825583537
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCSC)C(=O)O",
        "std_free_energy": -1.8958946466445923,
        "relative_population": 0.9893349767542909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]