[
  {
    "molid": "mol10239",
    "smiles": "C=CCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CC[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.212569236755371,
        "relative_population": 0.9577995985077025
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C=CC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.908795356750488,
        "relative_population": 0.98479445158855
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C=CCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -8.263436317443848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]