[
  {
    "molid": "mol16206",
    "smiles": "N#Cc1ccc(S(=O)(=O)Nc2ccc3cc[nH]c(=O)c3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(S(=O)(=O)Nc2ccc3cc[nH]c(=O)c3c2)cc1",
        "std_free_energy": -5.6775336265563965,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc(S(=O)(=O)[N-]c2ccc3cc[nH]c(=O)c3c2)cc1",
        "std_free_energy": -3.2800726890563965,
        "relative_population": 0.8795082610710535
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#Cc1ccc(S(=O)(=O)Nc2ccc3cc[n-]c(=O)c3c2)cc1",
        "std_free_energy": -1.2922909259796143,
        "relative_population": 0.1204917389289465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]