[
  {
    "molid": "mol10230",
    "smiles": "O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -0.28753742575645447,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -7.898801803588867,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCC(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -11.923876762390137,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.52,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]