[
  {
    "molid": "mol29932",
    "smiles": "CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O",
        "std_free_energy": -2.288867473602295,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O",
        "std_free_energy": -7.580072402954102,
        "relative_population": 0.9999225959022973
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]