[
  {
    "molid": "mol17861",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1",
        "std_free_energy": -6.887284278869629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc([NH2+]c3cccc(F)c3)n2)cc1",
        "std_free_energy": 1.6297234296798706,
        "relative_population": 0.24252166352651175
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1",
        "std_free_energy": 2.6251320838928223,
        "relative_population": 0.0896293099354789
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)[nH+]2)cc1",
        "std_free_energy": 1.4535025358200073,
        "relative_population": 0.2892559494429735
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)[nH+]c(Nc3cccc(F)c3)n2)cc1",
        "std_free_energy": 1.1843525171279907,
        "relative_population": 0.37859307709503587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]