[
  {
    "molid": "mol10702",
    "smiles": "CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]",
        "std_free_energy": -2.0578830242156982,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(CCC(=O)[O-])(CCC(=O)O)[N+](=O)[O-]",
        "std_free_energy": -7.957511901855469,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(CCC(=O)[O-])(CCC(=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -11.186583518981934,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]