[
  {
    "molid": "mol35211",
    "smiles": "CCCCCCCCCCCCNCc1ccccn1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC[NH2+]Cc1ccccn1",
        "std_free_energy": -8.251241683959961,
        "relative_population": 0.961762042637529
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCCCCCCCCC[NH2+]Cc1cccc[nH+]1",
        "std_free_energy": -0.5733872056007385,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.07999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]