[
  {
    "molid": "mol29595",
    "smiles": "NC(=O)N/N=C1\\C=Cc2ccccc2C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)N/N=C1\\C=Cc2ccccc2C1=O",
        "std_free_energy": -6.874227523803711,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[N-]/N=C1\\C=Cc2ccccc2C1=O",
        "std_free_energy": 1.9640040397644043,
        "relative_population": 0.9848523151858202
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]