[
  {
    "molid": "mol9659",
    "smiles": "Nc1[nH]c(=O)c(C(=O)O)nc1C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1[nH]c(=O)c(C(=O)O)nc1C=O",
        "std_free_energy": -3.3927626609802246,
        "relative_population": 0.9411481511179413
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1[nH]c(=O)c(C(=O)[O-])[nH+]c1C=O",
        "std_free_energy": -0.6148771643638611,
        "relative_population": 0.05851101754802624
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1[nH]c(=O)c(C(=O)[O-])nc1C=O",
        "std_free_energy": -10.655509948730469,
        "relative_population": 0.9985790260368432
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1[n-]c(=O)c(C(=O)[O-])nc1C=O",
        "std_free_energy": 0.7985574007034302,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]