[
  {
    "molid": "mol24644",
    "smiles": "CCCCN1CCN(c2ncccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCN1CCN(c2ncccn2)CC1",
        "std_free_energy": -4.447216987609863,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH+]1CCN(c2ncccn2)CC1",
        "std_free_energy": -8.727425575256348,
        "relative_population": 0.9225839855166965
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCN1CC[NH+](c2ncccn2)CC1",
        "std_free_energy": -6.090718746185303,
        "relative_population": 0.06605393358893409
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]