[
  {
    "molid": "SM44",
    "smiles": "CS(=O)(=O)Nc1cn(-c2ccccc2)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1cn(-c2ccccc2)nn1",
        "std_free_energy": -4.6363019943237305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]c1cn(-c2ccccc2)nn1",
        "std_free_energy": -6.044060707092285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL7"
      }
    ]
  }
]