[
  {
    "molid": "mol14736",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1",
        "std_free_energy": -3.9779467582702637,
        "relative_population": 0.9969020722981288
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1",
        "std_free_energy": -9.951187133789062,
        "relative_population": 0.9947332154128399
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1",
        "std_free_energy": -5.056405544281006,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.01999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]