[
  {
    "molid": "mol31429",
    "smiles": "Cc1ccc(S(=O)(=O)NO)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)NO)cc1",
        "std_free_energy": -6.662535190582275,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)N[O-])cc1",
        "std_free_energy": 0.38895854353904724,
        "relative_population": 0.5665270996274538
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)[N-]O)cc1",
        "std_free_energy": 0.6566541790962219,
        "relative_population": 0.43347290037254615
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]