[
  {
    "molid": "mol15254",
    "smiles": "CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O",
        "std_free_energy": -6.084738731384277,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[CH2-]C(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O",
        "std_free_energy": 2.158979654312134,
        "relative_population": 0.3157006152723906
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[C-](Cc1ccc([N+](=O)[O-])cc1)C(C)=O",
        "std_free_energy": 1.3853784799575806,
        "relative_population": 0.6842993847276094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]