[
  {
    "molid": "mol34466",
    "smiles": "CC(C)N(CCSP(=O)(O)O)C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N(CCSP(=O)(O)O)C(C)C",
        "std_free_energy": 0.5593717694282532,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.65000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]