[
  {
    "molid": "mol34571",
    "smiles": "c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1",
        "std_free_energy": 0.21167057752609253,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CN2CCC[NH2+]CCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1",
        "std_free_energy": -9.08205795288086,
        "relative_population": 0.7569469496737568
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CN2CCCNCCC[NH+](Cc3ccccn3)Cc3cccc(n3)C2)nc1",
        "std_free_energy": -7.506078720092773,
        "relative_population": 0.15654037101992743
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6499996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]