[
  {
    "molid": "mol7999",
    "smiles": "CC(=O)Cc1nc2cccnc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Cc1nc2cccnc2n(C)c1=O",
        "std_free_energy": -7.470948219299316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Cc1[nH+]c2cccnc2n(C)c1=O",
        "std_free_energy": 4.240784168243408,
        "relative_population": 0.5820810519811674
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Cc1nc2ccc[nH+]c2n(C)c1=O",
        "std_free_energy": 4.57210636138916,
        "relative_population": 0.4179189480188325
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]