[
  {
    "molid": "mol37173",
    "smiles": "O=C(OP(=O)(O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(OP(=O)([O-])O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1",
        "std_free_energy": -12.77273178100586,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(OP(=O)([O-])[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1",
        "std_free_energy": -13.732696533203125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]