[
  {
    "molid": "mol30854",
    "smiles": "O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2",
        "std_free_energy": -4.604912281036377,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2",
        "std_free_energy": 1.7501699924468994,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]