[
  {
    "molid": "mol16562",
    "smiles": "NCCc1cc(O)c(O)cc1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]CCc1cc([O-])c([O-])cc1O",
        "std_free_energy": 1.8245712518692017,
        "relative_population": 0.7647092529333586
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "[NH3+]CCc1cc([O-])c(O)cc1[O-]",
        "std_free_energy": 3.6488020420074463,
        "relative_population": 0.12337949243300847
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[NH3+]CCc1cc([O-])c([O-])cc1[O-]",
        "std_free_energy": 7.729791641235352,
        "relative_population": 0.9841346838735945
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]