[
  {
    "molid": "mol16160",
    "smiles": "CCN(CC)C(=O)CN1C(=O)Nc2ccccc2C1c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)C(=O)CN1C(=[OH+])Nc2ccccc2[C@H]1c1ccccc1",
        "std_free_energy": 6.07078742980957,
        "relative_population": 0.3400158145375299
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)C(=[OH+])CN1C(=O)Nc2ccccc2[C@H]1c1ccccc1",
        "std_free_energy": 5.40756368637085,
        "relative_population": 0.6599841854624701
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCN(CC)C(=[OH+])CN1C(=[OH+])Nc2ccccc2[C@H]1c1ccccc1",
        "std_free_energy": 20.34770965576172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]