[
  {
    "molid": "mol9204",
    "smiles": "CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -1.614332914352417,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -11.506326675415039,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC([C-]([O-])C(=O)O)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -5.30781364440918,
        "relative_population": 0.44280581926554896
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC([C-](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -5.536149024963379,
        "relative_population": 0.5563884621784768
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.42000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]