[
  {
    "molid": "mol9404",
    "smiles": "CNc1nc(=O)c(C)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(=O)c(C)n[nH]1",
        "std_free_energy": -6.965198040008545,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(=O)c(C)[nH+][nH]1",
        "std_free_energy": 0.39472419023513794,
        "relative_population": 0.18562992224194672
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH]nc(C)c(=O)[nH+]1",
        "std_free_energy": -0.7995463609695435,
        "relative_population": 0.6127920085959556
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(=O)c(C)n[nH]1",
        "std_free_energy": 0.31230247020721436,
        "relative_population": 0.2015780691620976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]