[
  {
    "molid": "mol10509",
    "smiles": "Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O",
        "std_free_energy": -1.8322107791900635,
        "relative_population": 0.9995194871976504
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cn1c(=O)[n-]c2nc(C(=O)[O-])c(=O)[n-]c2c1=O",
        "std_free_energy": 3.6717939376831055,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2nc(C(=O)[O-])c(=O)[nH]c2c1=O",
        "std_free_energy": -9.588016510009766,
        "relative_population": 0.9738835664228797
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)[nH]c2nc(C(=O)[O-])c(=O)[n-]c2c1=O",
        "std_free_energy": -4.445982933044434,
        "relative_population": 0.2687586405296085
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2nc(C(=O)[O-])c(=O)[nH]c2c1=O",
        "std_free_energy": -5.446794509887695,
        "relative_population": 0.7311548764345416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.52,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]