[
  {
    "molid": "mol16900",
    "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -2.7244162559509277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -7.358677864074707,
        "relative_population": 0.24765472305663594
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -7.900118827819824,
        "relative_population": 0.4255900223797971
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -7.6358537673950195,
        "relative_population": 0.3267552545635669
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]