[
  {
    "molid": "mol17849",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1",
    "microspecies": [
      {
        "id": "3_7",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1",
        "std_free_energy": 0.4667685925960541,
        "relative_population": 0.1786635202948563
      },
      {
        "id": "3_8",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1",
        "std_free_energy": 0.3210183382034302,
        "relative_population": 0.20669711648536157
      },
      {
        "id": "3_22",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1",
        "std_free_energy": 0.018992610275745392,
        "relative_population": 0.2795776982930282
      },
      {
        "id": "3_23",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1",
        "std_free_energy": -0.13460499048233032,
        "relative_population": 0.3259936312184107
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1",
        "std_free_energy": 4.31454610824585,
        "relative_population": 0.9149800399112032
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]