[
  {
    "molid": "mol5140",
    "smiles": "CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21",
        "std_free_energy": -2.371819496154785,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH+](CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21",
        "std_free_energy": -6.298121452331543,
        "relative_population": 0.9666638473616245
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]