[
  {
    "molid": "mol16597",
    "smiles": "OCCCNc1c2ccccc2nc2c1[nH]c1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCCNc1c2ccccc2nc2c1[nH]c1ccccc12",
        "std_free_energy": -4.87929630279541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12",
        "std_free_energy": -8.011100769042969,
        "relative_population": 0.39779767302310043
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12",
        "std_free_energy": -8.425750732421875,
        "relative_population": 0.6022023269768996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]