[
  {
    "molid": "mol36821",
    "smiles": "C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1",
    "microspecies": [
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1",
        "std_free_energy": -5.616596221923828,
        "relative_population": 1.0
      },
      {
        "id": "5_1",
        "charge": 5,
        "smiles": "C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1[nH+]c(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1",
        "std_free_energy": 2.6509692668914795,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 5,
        "charge_state_post": 4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]