[
  {
    "molid": "SM46",
    "smiles": "CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1",
        "std_free_energy": -5.021003723144531,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)S(=O)(=O)[N-]c1cn(-c2ccccc2)nn1",
        "std_free_energy": -5.874875068664551,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL7"
      }
    ]
  }
]