[
  {
    "molid": "mol4747",
    "smiles": "CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2",
        "std_free_energy": -3.834284782409668,
        "relative_population": 0.9966283130903875
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCOc1nc2c(c(C(=O)[O-])n1)N=C(O)CN2",
        "std_free_energy": -9.590310096740723,
        "relative_population": 0.9923687203224651
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]