[
  {
    "molid": "mol3371",
    "smiles": "NS(=O)(=O)c1ccc(Nc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(Nc2ccccc2)cc1",
        "std_free_energy": -8.089351654052734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1ccc(Nc2ccccc2)cc1",
        "std_free_energy": 5.28378438949585,
        "relative_population": 0.9463236054435219
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc([NH2+]c2ccccc2)cc1",
        "std_free_energy": 8.153395652770996,
        "relative_population": 0.053676394556478074
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc(Nc2ccccc2)cc1",
        "std_free_energy": 1.4207528829574585,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]