[
  {
    "molid": "mol8884",
    "smiles": "NNc1ccc(S(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[NH2+]c1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -0.9275550842285156,
        "relative_population": 0.15626337454461967
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NNc1ccc(S(=O)(=O)O)cc1",
        "std_free_energy": -2.2099897861480713,
        "relative_population": 0.5633930862884133
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]Nc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -1.5120279788970947,
        "relative_population": 0.280343539166967
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -8.099016189575195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.60999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]