[
  {
    "molid": "mol1247",
    "smiles": "CN1CCC(c2ccccc2)(c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC(c2ccccc2)(c2ccccc2)CC1",
        "std_free_energy": -2.164264678955078,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1",
        "std_free_energy": -8.8906831741333,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.64999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]