[
  {
    "molid": "mol8000",
    "smiles": "CC(=O)Cc1nc2ncccc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Cc1nc2ncccc2n(C)c1=O",
        "std_free_energy": -7.055715560913086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Cc1[nH+]c2ncccc2n(C)c1=O",
        "std_free_energy": 3.9615490436553955,
        "relative_population": 0.695243438062826
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Cc1nc2[nH+]cccc2n(C)c1=O",
        "std_free_energy": 4.786297798156738,
        "relative_population": 0.304756561937174
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]