[
  {
    "molid": "mol5267",
    "smiles": "NCCCCS(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCCCS(=O)(=O)[O-]",
        "std_free_energy": -12.037353515625,
        "relative_population": 0.999998489191304
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCCCS(=O)(=O)[O-]",
        "std_free_energy": -4.63791561126709,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]