[
  {
    "molid": "mol33258",
    "smiles": "CC(=O)c1ccc(-c2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(-c2ccccn2)cc1",
        "std_free_energy": -6.456266403198242,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=[OH+])c1ccc(-c2ccccn2)cc1",
        "std_free_energy": 1.6764558553695679,
        "relative_population": 0.0907677223221739
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)c1ccc(-c2cccc[nH+]2)cc1",
        "std_free_energy": -0.6278409957885742,
        "relative_population": 0.9092322776778262
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]