[
  {
    "molid": "mol35251",
    "smiles": "NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -4.327206611633301,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -6.767844200134277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]