[
  {
    "molid": "mol8239",
    "smiles": "CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C",
        "std_free_energy": -7.072450160980225,
        "relative_population": 0.9999957207778277
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2nc(C)n(C)c2c(O)[nH+]1",
        "std_free_energy": 3.5399558544158936,
        "relative_population": 0.13941230778471747
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(O)c2c(n1)[nH+]c(C)n2C",
        "std_free_energy": 2.1135051250457764,
        "relative_population": 0.5804980923638818
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(O)c2c(nc(C)n2C)[nH+]1",
        "std_free_energy": 2.842291831970215,
        "relative_population": 0.2800868708294981
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1nc([O-])c2c(n1)nc(C)n2C",
        "std_free_energy": -2.1700172424316406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]