[
  {
    "molid": "mol36094",
    "smiles": "O=C(O)CCC(NS(=O)(=O)c1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O",
        "std_free_energy": -1.2781938314437866,
        "relative_population": 0.9863123068533485
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O",
        "std_free_energy": -8.214917182922363,
        "relative_population": 0.14918093755584338
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.95482349395752,
        "relative_population": 0.8498554075684521
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]