[
  {
    "molid": "mol16938",
    "smiles": "Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -2.3801331520080566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.599098205566406,
        "relative_population": 0.30965227647111854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Fc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.661354064941406,
        "relative_population": 0.32954266791996045
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.751986026763916,
        "relative_population": 0.360805055608921
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]