[
  {
    "molid": "mol8395",
    "smiles": "c1ccc2c(c1)CN1CCN2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)CN1CCN2C1",
        "std_free_energy": -5.8509297370910645,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)C[NH+]1CCN2C1",
        "std_free_energy": -5.683387756347656,
        "relative_population": 0.9265193687211569
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CN1CC[NH+]2C1",
        "std_free_energy": -3.148974657058716,
        "relative_population": 0.0734806312788432
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]