[
  {
    "molid": "mol26023",
    "smiles": "Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1",
        "std_free_energy": -3.4403984546661377,
        "relative_population": 0.9999381868479221
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(O)n(-c2ccc(S(=O)(=O)[O-])cc2)n1",
        "std_free_energy": -9.235645294189453,
        "relative_population": 0.9999943154282834
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([O-])n(-c2ccc(S(=O)(=O)[O-])cc2)n1",
        "std_free_energy": 1.9652360677719116,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]