[
  {
    "molid": "mol5276",
    "smiles": "NCC(O)S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C[C@@H](O)S(=O)(=O)[O-]",
        "std_free_energy": -11.615710258483887,
        "relative_population": 0.9999798103701927
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@@H](O)S(=O)(=O)[O-]",
        "std_free_energy": -8.798844337463379,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.175,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]