[
  {
    "molid": "mol36993",
    "smiles": "C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1nc(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1",
    "microspecies": [
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1nc(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1",
        "std_free_energy": -6.299419403076172,
        "relative_population": 1.0
      },
      {
        "id": "5_1",
        "charge": 5,
        "smiles": "C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1[nH+]c(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1",
        "std_free_energy": 1.801305890083313,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 5,
        "charge_state_post": 4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]