[
  {
    "molid": "mol11059",
    "smiles": "Cc1nc(=O)c2c([nH]1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(=O)c2c([nH]1)CCCC2",
        "std_free_energy": -6.360854148864746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2c(c(=O)[nH+]1)CCCC2",
        "std_free_energy": -0.8141428232192993,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(=O)c2c([n-]1)CCCC2",
        "std_free_energy": 0.8672949075698853,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]