[
  {
    "molid": "mol34413",
    "smiles": "COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2[nH]c3ccccc3[nH+]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1",
        "std_free_energy": -7.819144248962402,
        "relative_population": 0.988147610950219
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1",
        "std_free_energy": -10.839510917663574,
        "relative_population": 0.9991195663142078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]