[
  {
    "molid": "mol21016",
    "smiles": "NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O",
        "std_free_energy": -5.1910529136657715,
        "relative_population": 0.9999781576288457
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-]",
        "std_free_energy": -3.790053367614746,
        "relative_population": 0.9180989667403161
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O",
        "std_free_energy": -1.3732597827911377,
        "relative_population": 0.08190103325968388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]