[
  {
    "molid": "mol35208",
    "smiles": "CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1ccccn1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)Cc1ccccn1",
        "std_free_energy": -7.818225860595703,
        "relative_population": 0.9952304407796185
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)Cc1cccc[nH+]1",
        "std_free_energy": 1.3551173210144043,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]