[
  {
    "molid": "mol3962",
    "smiles": "CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1",
        "std_free_energy": -5.590556621551514,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1",
        "std_free_energy": -7.183159828186035,
        "relative_population": 0.23988122427783803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1",
        "std_free_energy": -8.336490631103516,
        "relative_population": 0.7601187757221619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]