[
  {
    "molid": "mol17865",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1",
        "std_free_energy": -6.562889099121094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)cc1",
        "std_free_energy": -1.321968674659729,
        "relative_population": 0.17179251863387324
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc([NH+]3CCCC3)n2)cc1",
        "std_free_energy": -2.2076287269592285,
        "relative_population": 0.4165254290774711
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)cc1",
        "std_free_energy": -1.9975032806396484,
        "relative_population": 0.337586599203387
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCCC3)nc(N3CCCC3)n2)cc1",
        "std_free_energy": -0.48103538155555725,
        "relative_population": 0.07409545308526874
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]