[
  {
    "molid": "mol17004",
    "smiles": "COc1ccccc1NC(=O)C1CN(C)C(=O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1NC(=O)[C@@H]1CN(C)C(=O)C1=O",
        "std_free_energy": -6.310222625732422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1NC(=O)[C@@H]1CN(C)C(=[OH+])C1=O",
        "std_free_energy": 8.55169677734375,
        "relative_population": 0.21041085556118344
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1NC(=O)[C@@H]1CN(C)C(=O)C1=[OH+]",
        "std_free_energy": 7.2770490646362305,
        "relative_population": 0.752732400723158
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]