[
  {
    "molid": "mol37719",
    "smiles": "CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]",
        "std_free_energy": -10.055907249450684,
        "relative_population": 0.999685243583189
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)O",
        "std_free_energy": -1.6038622856140137,
        "relative_population": 0.9929915297006585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]