[
  {
    "molid": "mol30656",
    "smiles": "O=C1CCCc2cc([N+](=O)[O-])cc(O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CCCc2cc([N+](=O)[O-])cc(O)c21",
        "std_free_energy": -4.94271183013916,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1CCCc2cc([N+](=O)[O-])cc([O-])c21",
        "std_free_energy": -2.874053478240967,
        "relative_population": 0.9983310990807953
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]