[
  {
    "molid": "mol31424",
    "smiles": "O=C(O)c1ccccc1C(=O)NO",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1C(=O)NO",
        "std_free_energy": -9.956014633178711,
        "relative_population": 0.9995173738651267
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1ccccc1C(=O)[N-]O",
        "std_free_energy": -2.0507359504699707,
        "relative_population": 0.32483921365954116
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1ccccc1C(=O)N[O-]",
        "std_free_energy": -2.7820329666137695,
        "relative_population": 0.6749423965956883
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]