[
  {
    "molid": "mol5214",
    "smiles": "OCC1CCN2CCC(O)C12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12",
        "std_free_energy": -0.9651206135749817,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@@H]1CC[NH+]2CC[C@@H](O)[C@@H]12",
        "std_free_energy": -9.79694938659668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]