[
  {
    "molid": "mol14990",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1",
        "std_free_energy": -6.4089741706848145,
        "relative_population": 0.9999664271441435
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ncccc2O)cc1",
        "std_free_energy": -2.8100972175598145,
        "relative_population": 0.3001792639143853
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ncccc2[O-])cc1",
        "std_free_energy": -3.656541585922241,
        "relative_population": 0.6998207360856148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.5999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]