[
  {
    "molid": "mol36916",
    "smiles": "OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)n2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)n2)CC1",
        "std_free_energy": -5.9998884201049805,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCN1CCN(Cc2cccc(C[NH+]3CCN(CCO)CC3)n2)CC1",
        "std_free_energy": -8.162436485290527,
        "relative_population": 0.4920610220109812
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OCCN1CCN(Cc2cccc(CN3CC[NH+](CCO)CC3)n2)CC1",
        "std_free_energy": -8.164002418518066,
        "relative_population": 0.49283216033330735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]