[
  {
    "molid": "mol361",
    "smiles": "O=C(O)c1cc(-c2ccccc2)nc(O)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1cc(-c2ccccc2)nc(O)n1",
        "std_free_energy": -4.018774509429932,
        "relative_population": 0.9830371270247389
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)c1cc(-c2ccccc2)nc(O)[nH+]1",
        "std_free_energy": 9.148520469665527,
        "relative_population": 0.8968758311661633
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)c1cc(-c2ccccc2)[nH+]c(O)n1",
        "std_free_energy": 11.312942504882812,
        "relative_population": 0.10297594224038084
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]