[
  {
    "molid": "mol5198",
    "smiles": "OC[C@H]1CCN2CCC[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1CCN2CCC[C@@H]12",
        "std_free_energy": 0.517956018447876,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@H]1CC[NH+]2CCC[C@@H]12",
        "std_free_energy": -9.997283935546875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.8699998855591,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]