[
  {
    "molid": "mol27241",
    "smiles": "O=C(NCO)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([N-]CO)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 3.5340168476104736,
        "relative_population": 0.9666551460286095
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]C[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 8.450267791748047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.1400003433228,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]