[
  {
    "molid": "mol9822",
    "smiles": "CN(C)CC(O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)C[C@H](O)CC(=O)[O-]",
        "std_free_energy": -10.99025821685791,
        "relative_population": 0.9998336524393624
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)C[C@H](O)CC(=O)O",
        "std_free_energy": -4.674831390380859,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]