[
  {
    "molid": "mol27056",
    "smiles": "CN1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21",
        "std_free_energy": -6.946932315826416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1/C(=C/C(=[OH+])c2ccccc2)C=Cc2ccccc21",
        "std_free_energy": 2.012624979019165,
        "relative_population": 0.7010374399497642
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21",
        "std_free_energy": 2.864867925643921,
        "relative_population": 0.2989625600502359
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]