[
  {
    "molid": "mol28434",
    "smiles": "CC(C)(C)C1(O)NS(=O)(=O)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)[C@]1(O)NS(=O)(=O)c2ccccc21",
        "std_free_energy": -6.564193248748779,
        "relative_population": 0.9999999461032735
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)[C@]1([O-])NS(=O)(=O)c2ccccc21",
        "std_free_energy": 0.703080415725708,
        "relative_population": 0.3790157163648421
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)[C@]1(O)[N-]S(=O)(=O)c2ccccc21",
        "std_free_energy": 0.2093523144721985,
        "relative_population": 0.6209842836351579
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]