[
  {
    "molid": "mol25383",
    "smiles": "O=C(O)c1nc([N+](=O)[O-])n[nH]1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1nc([N+](=O)[O-])n[nH]1",
        "std_free_energy": -10.514001846313477,
        "relative_population": 0.8900099955590713
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1nc([N+](=O)[O-])n[n-]1",
        "std_free_energy": -8.423158645629883,
        "relative_population": 0.10999000444092867
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc([N+](=O)[O-])n[n-]1",
        "std_free_energy": -10.22102165222168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]