[
  {
    "molid": "mol30639",
    "smiles": "O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O",
        "std_free_energy": -1.5750354528427124,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -6.525265693664551,
        "relative_population": 0.9509999197969861
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": 2.394375801086426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.42000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.14000034332275,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]