[
  {
    "molid": "mol17850",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)n2)cc1",
    "microspecies": [
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)n2)cc1",
        "std_free_energy": 4.257090091705322,
        "relative_population": 0.445041134454313
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)n2)cc1",
        "std_free_energy": 5.710483074188232,
        "relative_population": 0.10403982227973432
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1",
        "std_free_energy": 6.425213813781738,
        "relative_population": 0.05090916634944244
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1",
        "std_free_energy": 4.597651958465576,
        "relative_population": 0.31658914101614266
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1",
        "std_free_energy": 6.665844440460205,
        "relative_population": 0.5531625885282024
      },
      {
        "id": "3_12",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1",
        "std_free_energy": 8.351195335388184,
        "relative_population": 0.10254493319818152
      },
      {
        "id": "3_31",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1",
        "std_free_energy": 7.668508052825928,
        "relative_population": 0.2029558276840916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.86,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]