[
  {
    "molid": "mol16927",
    "smiles": "N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -3.0667619705200195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.44589900970459,
        "relative_population": 0.3212595171655789
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.560800552368164,
        "relative_population": 0.3603770353654608
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.436843395233154,
        "relative_population": 0.3183634474689603
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]