[
  {
    "molid": "mol21756",
    "smiles": "O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O",
        "std_free_energy": -3.080134630203247,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O",
        "std_free_energy": -9.623723030090332,
        "relative_population": 0.9995170601988306
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]