[
  {
    "molid": "mol8851",
    "smiles": "CCOc1ccc(NN)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc(NN)cc1",
        "std_free_energy": -4.685693264007568,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc(N[NH3+])cc1",
        "std_free_energy": -1.9440207481384277,
        "relative_population": 0.547596913653678
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc([NH2+]N)cc1",
        "std_free_energy": -1.7530548572540283,
        "relative_population": 0.45240308634632204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.59000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]