[
  {
    "molid": "mol16131",
    "smiles": "NCCc1c[nH]c2c(O)cc(O)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCc1c[nH]c2c(O)cc([O-])cc12",
        "std_free_energy": -4.369130611419678,
        "relative_population": 0.453450147021681
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCc1c[nH]c2c([O-])cc(O)cc12",
        "std_free_energy": -4.431442737579346,
        "relative_population": 0.48260449162318797
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCCc1c[nH]c2c(O)cc(O)cc12",
        "std_free_energy": -2.4102742671966553,
        "relative_population": 0.06394536135513097
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1c[nH]c2c(O)cc(O)cc12",
        "std_free_energy": -10.422348022460938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]