[
  {
    "molid": "mol36544",
    "smiles": "CNCCNCc1ccccn1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCNCc1ccccn1",
        "std_free_energy": -8.63153076171875,
        "relative_population": 0.7427572437266785
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNCC[NH2+]Cc1ccccn1",
        "std_free_energy": -7.381791591644287,
        "relative_population": 0.21285902599423695
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH2+]CC[NH2+]Cc1ccccn1",
        "std_free_energy": -9.075429916381836,
        "relative_population": 0.9767974910085888
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6100001335144,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]