[
  {
    "molid": "mol24654",
    "smiles": "CCCCCN1CCN(c2ncccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCN1CCN(c2ncccn2)CC1",
        "std_free_energy": -4.456164836883545,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCC[NH+]1CCN(c2ncccn2)CC1",
        "std_free_energy": -8.633382797241211,
        "relative_population": 0.9284940686373351
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCN1CC[NH+](c2ncccn2)CC1",
        "std_free_energy": -5.890387058258057,
        "relative_population": 0.059773848764436865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.09000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]