[
  {
    "molid": "mol7931",
    "smiles": "CC(=O)Cc1nc2ccccc2n(C)c1=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Cc1[nH+]c2ccccc2n(C)c1=O",
        "std_free_energy": 7.743427276611328,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=[OH+])Cc1nc2ccccc2n(C)c1=[OH+]",
        "std_free_energy": 21.349571228027344,
        "relative_population": 0.31362805254779746
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)Cc1[nH+]c2ccccc2n(C)c1=[OH+]",
        "std_free_energy": 21.266538619995117,
        "relative_population": 0.3407811034467776
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=[OH+])Cc1[nH+]c2ccccc2n(C)c1=O",
        "std_free_energy": 21.25252342224121,
        "relative_population": 0.3455908440054249
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.88,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]