[
  {
    "molid": "mol36918",
    "smiles": "OCCNCc1cc(CNCCO)[nH]n1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCNCc1cc(C[NH2+]CCO)n[nH]1",
        "std_free_energy": -8.400790214538574,
        "relative_population": 0.5025217108709239
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OCCNCc1cc(C[NH2+]CCO)[nH]n1",
        "std_free_energy": -8.330735206604004,
        "relative_population": 0.46852236442818856
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "OCC[NH2+]Cc1cc(C[NH2+]CCO)[nH]n1",
        "std_free_energy": -10.850268363952637,
        "relative_population": 0.9998654796402746
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.92999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]