[
  {
    "molid": "mol37909",
    "smiles": "CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)ccc2O)c1O",
    "microspecies": [
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1[O-]",
        "std_free_energy": -4.823849201202393,
        "relative_population": 0.6127704645977774
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2[O-])c1O",
        "std_free_energy": -4.362872123718262,
        "relative_population": 0.38645419252987007
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1O",
        "std_free_energy": -8.258697509765625,
        "relative_population": 0.9490203682044484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.92999982833862,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]