[
  {
    "molid": "mol21506",
    "smiles": "CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)CN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](Cc1ccc(Cl)cc1)CN(C)C",
        "std_free_energy": -3.723482847213745,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](Cc1ccc(Cl)cc1)C[NH+](C)C",
        "std_free_energy": -7.699893474578857,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]