[
  {
    "molid": "mol28047",
    "smiles": "CC(=O)c1ccc(/N=C/N(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(/N=C/N(C)C)cc1",
        "std_free_energy": -3.893350124359131,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1ccc(/[NH+]=C/N(C)C)cc1",
        "std_free_energy": -6.9991607666015625,
        "relative_population": 0.99259376337975
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]