[
  {
    "molid": "mol29751",
    "smiles": "NS(=O)(=O)c1ncccc1I",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ncccc1I",
        "std_free_energy": -6.562613010406494,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ncccc1I",
        "std_free_energy": -2.294157028198242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]