[
  {
    "molid": "mol37903",
    "smiles": "CCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]",
        "std_free_energy": -11.1256685256958,
        "relative_population": 0.9992465209710363
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]",
        "std_free_energy": -8.851962089538574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.32999992370606,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]