[
  {
    "molid": "mol8161",
    "smiles": "CNc1nc(O)c2nc(C)c(O)nc2n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CNc1nc(O)c2nc(C)c(O)nc2n1",
        "std_free_energy": -6.834392547607422,
        "relative_population": 0.9996561971704689
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CNc1nc2nc(O)c(C)nc2c(O)[nH+]1",
        "std_free_energy": 3.9545540809631348,
        "relative_population": 0.14036754950975264
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(O)c2nc(C)c(O)nc2n1",
        "std_free_energy": 2.3749356269836426,
        "relative_population": 0.6812182844847008
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CNc1nc(O)c2nc(C)c(O)nc2[nH+]1",
        "std_free_energy": 4.082592487335205,
        "relative_population": 0.12349811955259536
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNc1nc(O)c2nc(C)c([O-])nc2n1",
        "std_free_energy": -2.640883207321167,
        "relative_population": 0.7638112856251073
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CNc1nc([O-])c2nc(C)c(O)nc2n1",
        "std_free_energy": -1.4659080505371094,
        "relative_population": 0.23588528197714623
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CNc1nc([O-])c2nc(C)c([O-])nc2n1",
        "std_free_energy": 9.096820831298828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.94,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]