[
  {
    "molid": "mol3961",
    "smiles": "CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1",
        "std_free_energy": -5.412145137786865,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1",
        "std_free_energy": -8.389485359191895,
        "relative_population": 0.7831402478853581
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1",
        "std_free_energy": -7.105424404144287,
        "relative_population": 0.2168597521146419
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]