[
  {
    "molid": "mol35946",
    "smiles": "O=S(=O)(NCc1nc2ccccc2[nH]1)c1ccccc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]Cc1nc2ccccc2[nH]1)c1ccccc1",
        "std_free_energy": 1.4631885290145874,
        "relative_population": 0.864602397698934
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)(NCc1nc2ccccc2[n-]1)c1ccccc1",
        "std_free_energy": 3.3172426223754883,
        "relative_population": 0.13539760230106593
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([N-]Cc1nc2ccccc2[n-]1)c1ccccc1",
        "std_free_energy": 7.181941509246826,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]