[
  {
    "molid": "mol11576",
    "smiles": "COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C[C@H](C(=O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -3.421962261199951,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)C[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -9.747520446777344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]