[
  {
    "molid": "mol16917",
    "smiles": "Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c(Cl)c1",
        "std_free_energy": -2.558797836303711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c(Cl)c1",
        "std_free_energy": -7.628950595855713,
        "relative_population": 0.3076282921441923
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Fc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c(Cl)c1",
        "std_free_energy": -7.604048252105713,
        "relative_population": 0.3000622240693861
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Fc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c(Cl)c1",
        "std_free_energy": -7.872109413146973,
        "relative_population": 0.3923094837864215
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]