[
  {
    "molid": "mol16705",
    "smiles": "O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1c[nH]c2cc(Cl)c(-c3ccc(OCCC[NH+]4CCOCC4)cc3)cc12",
        "std_free_energy": -9.747236251831055,
        "relative_population": 0.9931659354557077
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCC[NH+]4CCOCC4)cc3)cc12",
        "std_free_energy": -4.3132805824279785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]