[
  {
    "molid": "mol9758",
    "smiles": "CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)O[C@H](C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -0.5925402045249939,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)O[C@H](C(=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -11.643315315246582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.85000002384186,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]