[
  {
    "molid": "mol16892",
    "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -2.565016746520996,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.820498943328857,
        "relative_population": 0.4029538016062566
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.435488700866699,
        "relative_population": 0.2741873622959696
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.5988922119140625,
        "relative_population": 0.3228588360977738
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]