[
  {
    "molid": "mol3668",
    "smiles": "Cn1ccccc1=NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccccc1=NS(C)(=O)=O",
        "std_free_energy": -6.5648345947265625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccccc1=[NH+]S(C)(=O)=O",
        "std_free_energy": 2.748565196990967,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]