[
  {
    "molid": "mol11485",
    "smiles": "CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC",
        "std_free_energy": -4.769311428070068,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOP(=O)([N-]S(=O)(=O)c1ccccc1)OCC",
        "std_free_energy": -10.482498168945312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.07999992370605,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]