[
  {
    "molid": "mol21507",
    "smiles": "CN(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2",
        "std_free_energy": -3.547567844390869,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2",
        "std_free_energy": -8.026448249816895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]