[
  {
    "molid": "mol8880",
    "smiles": "NNCCOc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNCCOc1ccccc1",
        "std_free_energy": -4.422161102294922,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]CCOc1ccccc1",
        "std_free_energy": -4.484164237976074,
        "relative_population": 0.5670866959425661
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]NCCOc1ccccc1",
        "std_free_energy": -4.214189529418945,
        "relative_population": 0.4329133040574338
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]