[
  {
    "molid": "mol38340",
    "smiles": "CC(=O)CNCCS",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)CNCCS",
        "std_free_energy": -5.966798305511475,
        "relative_population": 0.98037143923226
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)CNCC[S-]",
        "std_free_energy": 1.0808358192443848,
        "relative_population": 0.9878836543903086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31999969482422,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]