[
  {
    "molid": "mol35660",
    "smiles": "CCN(CCN)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CCN)c1ccccc1",
        "std_free_energy": -2.05867338180542,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CCN)c1ccccc1",
        "std_free_energy": -6.170529365539551,
        "relative_population": 0.10957320459038422
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC[NH3+])c1ccccc1",
        "std_free_energy": -8.265637397766113,
        "relative_population": 0.8904267954096158
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]