[
  {
    "molid": "mol17492",
    "smiles": "OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@@](CCN1CCCC1)(c1ccccc1)C1CCCCC1",
        "std_free_energy": -3.0233144760131836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@](CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1",
        "std_free_energy": -8.755349159240723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]