[
  {
    "molid": "mol36797",
    "smiles": "O=C1C(O)Oc2cc([N+](=O)[O-])ccc2N1O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1[C-](O)Oc2cc([N+](=O)[O-])ccc2N1O",
        "std_free_energy": -3.3857381343841553,
        "relative_population": 0.31677309818243754
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1[C@H](O)Oc2cc([N+](=O)[O-])ccc2N1[O-]",
        "std_free_energy": -4.143345832824707,
        "relative_population": 0.675729898267178
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[C-]([O-])Oc2cc([N+](=O)[O-])ccc2N1O",
        "std_free_energy": -4.913630962371826,
        "relative_population": 0.9996518762543504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]