[
  {
    "molid": "mol37902",
    "smiles": "CCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]",
        "std_free_energy": -10.861579895019531,
        "relative_population": 0.999268957803078
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]",
        "std_free_energy": -8.357568740844727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]