[
  {
    "molid": "mol16577",
    "smiles": "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1",
        "std_free_energy": -5.814501762390137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc[nH+]c32)CC1",
        "std_free_energy": -1.017229437828064,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]