[
  {
    "molid": "mol9400",
    "smiles": "CC(C#N)CC([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](C#N)CC([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -2.4424755573272705,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](C#N)C[C-]([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -8.614100456237793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]