[
  {
    "molid": "mol6974",
    "smiles": "CS(=O)(=O)c1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1cccnn1",
        "std_free_energy": -7.148360252380371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1cccn[nH+]1",
        "std_free_energy": 9.173225402832031,
        "relative_population": 0.3710645152393886
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc[nH+]n1",
        "std_free_energy": 8.645572662353516,
        "relative_population": 0.6289354847606115
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.10000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]