[
  {
    "molid": "mol8558",
    "smiles": "CSCCC(C)(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSCC[C@](C)([NH3+])C(=O)[O-]",
        "std_free_energy": -11.679692268371582,
        "relative_population": 0.9999642650304467
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSCC[C@](C)(N)C(=O)[O-]",
        "std_free_energy": -5.450084686279297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.44999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]