[
  {
    "molid": "mol16963",
    "smiles": "CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)C(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)C(C)(C)C",
        "std_free_energy": -5.184114456176758,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@@H]([NH3+])CCC(=O)NCCSC(=O)C(C)(C)C",
        "std_free_energy": -6.458895683288574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]