[
  {
    "molid": "mol10506",
    "smiles": "Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21",
        "std_free_energy": -1.964586615562439,
        "relative_population": 0.9981461129113947
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH+]c(C(=O)O)c(=O)[nH]c21",
        "std_free_energy": 11.538772583007812,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c(=O)c2nc(C(=O)[O-])c(=O)[nH]c21",
        "std_free_energy": -10.009435653686523,
        "relative_population": 0.9848973051974373
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c(=O)[nH]c(=O)c2nc(C(=O)[O-])c(=O)[n-]c21",
        "std_free_energy": -5.8371992111206055,
        "relative_population": 0.886431825235558
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c(=O)c2nc(C(=O)[O-])c(=O)[nH]c21",
        "std_free_energy": -3.7818706035614014,
        "relative_population": 0.11350826023909476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]