[
  {
    "molid": "mol14536",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1",
        "std_free_energy": -7.116286277770996,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ncc[n-]2)cc1",
        "std_free_energy": 1.3004249334335327,
        "relative_population": 0.30060341052317957
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ncc[nH]2)cc1",
        "std_free_energy": 0.45599880814552307,
        "relative_population": 0.6993965894768205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.7200003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]