[
  {
    "molid": "mol3362",
    "smiles": "NS(=O)(=O)c1ccc(NCCO)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(NCCO)cc1",
        "std_free_energy": -8.01717758178711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc([NH2+]CCO)cc1",
        "std_free_energy": 2.6451261043548584,
        "relative_population": 0.5924299603337605
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1ccc(NCCO)cc1",
        "std_free_energy": 3.019145965576172,
        "relative_population": 0.4075700396662395
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc(NCCO)cc1",
        "std_free_energy": 1.2223680019378662,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]