[
  {
    "molid": "mol3941",
    "smiles": "CC(=O)C(CN1CCOCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@@H](CN1CCOCC1)c1ccccc1",
        "std_free_energy": -6.402929306030273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)[C@@H](C[NH+]1CCOCC1)c1ccccc1",
        "std_free_energy": -5.646949768066406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]