[
  {
    "molid": "mol34622",
    "smiles": "COc1ccc(/C=C/C(O)=C(C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(/C=C/C(O)=C(\\C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1",
        "std_free_energy": -2.707608938217163,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(/C=C/C([O-])=C(\\C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1",
        "std_free_energy": -4.601428985595703,
        "relative_population": 0.9697747678515088
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.17000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]