[
  {
    "molid": "mol15506",
    "smiles": "CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1",
        "std_free_energy": -5.994141578674316,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1",
        "std_free_energy": -7.542556285858154,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1",
        "std_free_energy": 11.205038070678711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8699999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.86999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 14.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]