[
  {
    "molid": "mol7611",
    "smiles": "Nc1nc(O)nc(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(O)nc(-c2ccccc2)n1",
        "std_free_energy": -7.170419216156006,
        "relative_population": 0.999972792311993
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)nc(-c2ccccc2)n1",
        "std_free_energy": 2.869570016860962,
        "relative_population": 0.13930593900828983
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]c(-c2ccccc2)n1",
        "std_free_energy": 2.37270450592041,
        "relative_population": 0.22895787289602232
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)nc(-c2ccccc2)[nH+]1",
        "std_free_energy": 1.7850631475448608,
        "relative_population": 0.4120642912315872
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccccc2)nc(O)[nH+]1",
        "std_free_energy": 2.414259195327759,
        "relative_population": 0.2196385709522521
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])nc(-c2ccccc2)n1",
        "std_free_energy": -1.268266201019287,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]