[
  {
    "molid": "mol8883",
    "smiles": "NNc1cccc(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1cccc(S(=O)(=O)O)c1",
        "std_free_energy": -0.7787591218948364,
        "relative_population": 0.07160477887198612
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[NH2+]c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -2.3079471588134766,
        "relative_population": 0.3304151363121002
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]Nc1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -2.9011547565460205,
        "relative_population": 0.5979800848159137
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNc1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -8.707839965820312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4300000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]