[
  {
    "molid": "mol11072",
    "smiles": "NCCCc1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCc1ccccc1O",
        "std_free_energy": -2.360321521759033,
        "relative_population": 0.3933453638025885
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCCc1ccccc1[O-]",
        "std_free_energy": -2.793593168258667,
        "relative_population": 0.6066546361974116
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCc1ccccc1O",
        "std_free_energy": -10.023988723754883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.5100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.51000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]