[
  {
    "molid": "mol8856",
    "smiles": "COc1ccccc1NN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1NN",
        "std_free_energy": -5.193055152893066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1N[NH3+]",
        "std_free_energy": -2.1944427490234375,
        "relative_population": 0.701337715282872
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1[NH2+]N",
        "std_free_energy": -1.3407666683197021,
        "relative_population": 0.2986622847171279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]