[
  {
    "molid": "mol8497",
    "smiles": "CC(C)CC(ON)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@@H](ON)C(=O)O",
        "std_free_energy": -2.803863525390625,
        "relative_population": 0.2601700410492679
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@@H](O[NH3+])C(=O)[O-]",
        "std_free_energy": -3.8489484786987305,
        "relative_population": 0.7398299589507322
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@@H](ON)C(=O)[O-]",
        "std_free_energy": -8.785917282104492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]