[
  {
    "molid": "mol3733",
    "smiles": "CS(=O)(=O)Nc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccccn1",
        "std_free_energy": -7.029989242553711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]c1ccccn1",
        "std_free_energy": 6.007884502410889,
        "relative_population": 0.7983089566257078
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1cccc[nH+]1",
        "std_free_energy": 7.38364315032959,
        "relative_population": 0.20169104337429222
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]c1ccccn1",
        "std_free_energy": -3.1245927810668945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]