[
  {
    "molid": "mol27242",
    "smiles": "O=C(NCO)c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]CO)c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 3.3123722076416016,
        "relative_population": 0.958368068805363
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]C[O-])c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 8.016820907592773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]