[
  {
    "molid": "mol38512",
    "smiles": "NC(CCSSCCC(N)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.040178298950195,
        "relative_population": 0.9984723964438335
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O",
        "std_free_energy": -5.550014495849609,
        "relative_population": 0.9986170044830225
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.5900000333786,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]