[
  {
    "molid": "mol33260",
    "smiles": "CC(=O)c1ccc(-c2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(-c2ccncc2)cc1",
        "std_free_energy": -5.666116714477539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=[OH+])c1ccc(-c2ccncc2)cc1",
        "std_free_energy": 0.7272142767906189,
        "relative_population": 0.072666732275489
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)c1ccc(-c2cc[nH+]cc2)cc1",
        "std_free_energy": -1.8192150592803955,
        "relative_population": 0.927333267724511
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]