[
  {
    "molid": "mol23805",
    "smiles": "CC(=O)Nc1ccc(C(C)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc(C(C)=O)cc1",
        "std_free_energy": -7.113356590270996,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1ccc(NC(C)=[OH+])cc1",
        "std_free_energy": 8.876153945922852,
        "relative_population": 0.8490681616330318
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc(C(C)=[OH+])cc1",
        "std_free_energy": 10.60346508026123,
        "relative_population": 0.15093183836696822
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]