[
  {
    "molid": "mol10042",
    "smiles": "O=C(O)c1nc2cnc[nH]c-2nc1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1nc2c[nH+]c[nH]c-2nc1=O",
        "std_free_energy": -5.05515193939209,
        "relative_population": 0.8149435304548224
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)c1nc2cnc[nH]c-2nc1=O",
        "std_free_energy": -3.477140426635742,
        "relative_population": 0.16819218943752734
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1nc2cnc[nH]c-2nc1=O",
        "std_free_energy": -10.66598892211914,
        "relative_population": 0.9965744615385345
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2cnc[n-]c-2nc1=O",
        "std_free_energy": -3.7130661010742188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]