[
  {
    "molid": "mol5281",
    "smiles": "NCS(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CS(=O)(=O)[O-]",
        "std_free_energy": -10.314160346984863,
        "relative_population": 0.9998136652470567
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCS(=O)(=O)[O-]",
        "std_free_energy": -10.605905532836914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]