[
  {
    "molid": "mol12003",
    "smiles": "CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": -6.679558753967285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": -2.221771240234375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]