[
  {
    "molid": "mol34777",
    "smiles": "CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O",
        "std_free_energy": -2.1809260845184326,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(COCCC(=O)[O-])(COCCC(=O)O)COCCC(=O)O",
        "std_free_energy": -6.993619918823242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.46000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]