[
  {
    "molid": "mol16598",
    "smiles": "OCCNc1c2ccccc2nc2c1[nH]c1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNc1c2ccccc2nc2c1[nH]c1ccccc12",
        "std_free_energy": -5.3206071853637695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12",
        "std_free_energy": -7.917181015014648,
        "relative_population": 0.5643290971843469
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12",
        "std_free_energy": -7.658430576324463,
        "relative_population": 0.43567090281565324
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]