[
  {
    "molid": "mol35267",
    "smiles": "NCCNCCNCCNCc1c2ccccc2cc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCCNCCNCc1c2ccccc2cc2ccccc12",
        "std_free_energy": -0.6101014614105225,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCNCCNCC[NH2+]Cc1c2ccccc2cc2ccccc12",
        "std_free_energy": -6.981741428375244,
        "relative_population": 0.13115115297628918
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCNCC[NH2+]CCNCc1c2ccccc2cc2ccccc12",
        "std_free_energy": -7.107754707336426,
        "relative_population": 0.14876438959420282
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCNCCNCCNCc1c2ccccc2cc2ccccc12",
        "std_free_energy": -8.212868690490723,
        "relative_population": 0.44920428395314316
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCC[NH2+]CCNCCNCc1c2ccccc2cc2ccccc12",
        "std_free_energy": -7.707067489624023,
        "relative_population": 0.27088017347636484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1800003051758,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]