[
  {
    "molid": "mol11721",
    "smiles": "COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C[C@@](C)(C(=O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -4.037723541259766,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)C[C@@](C)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -9.38072395324707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]