[
  {
    "molid": "mol8516",
    "smiles": "N#CCCSC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCCSC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.13514232635498,
        "relative_population": 0.999897484025296
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CCCSC[C@H](N)C(=O)[O-]",
        "std_free_energy": -8.191577911376953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]