[
  {
    "molid": "mol37089",
    "smiles": "N#CC(C#N)C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1",
        "std_free_energy": -6.378582000732422,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C[C-](C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1",
        "std_free_energy": 2.720775604248047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.63000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]