[
  {
    "molid": "mol37730",
    "smiles": "N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-])C(=O)NCC(=O)NCC(=O)[O-]",
        "std_free_energy": -10.875136375427246,
        "relative_population": 0.9827481162083119
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)[O-]",
        "std_free_energy": -3.0311779975891113,
        "relative_population": 0.9959393815809515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]