[
  {
    "molid": "mol36638",
    "smiles": "COC(=O)c1ccc2c(c1)OC(O)C(=O)N2O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1ccc2c(c1)O[C@@H](O)C(=O)N2[O-]",
        "std_free_energy": -3.6775472164154053,
        "relative_population": 0.9421989566878882
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COC(=O)c1ccc2c(c1)O[C-](O)C(=O)N2O",
        "std_free_energy": -0.7841722369194031,
        "relative_population": 0.05218742051032221
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "COC(=O)c1ccc2c(c1)O[C-]([O-])C(=O)N2O",
        "std_free_energy": 2.7358083724975586,
        "relative_population": 0.9366775628293568
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89999961853027,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]