[
  {
    "molid": "mol3563",
    "smiles": "CC(=O)C(CN1CCCCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@H](CN1CCCCC1)c1ccccc1",
        "std_free_energy": -3.1660220623016357,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)[C@H](C[NH+]1CCCCC1)c1ccccc1",
        "std_free_energy": -8.337632179260254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]