[
  {
    "molid": "mol16566",
    "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1",
        "std_free_energy": -4.092480182647705,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH3+])c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1",
        "std_free_energy": -6.890090465545654,
        "relative_population": 0.07218092952581724
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1",
        "std_free_energy": -9.443751335144043,
        "relative_population": 0.9278190704741828
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]