[
  {
    "molid": "mol37731",
    "smiles": "N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.69160270690918,
        "relative_population": 0.9757730696539909
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -4.33665132522583,
        "relative_population": 0.9988610523941477
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]