[
  {
    "molid": "mol8512",
    "smiles": "CCOC(=O)CCSC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)CCSC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.043371200561523,
        "relative_population": 0.9999328555591381
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)CCSC[C@H](N)C(=O)[O-]",
        "std_free_energy": -6.80488920211792,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.64999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]