[
  {
    "molid": "mol32001",
    "smiles": "CN(CCCNCCc1ccc(O)c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)S(=O)(=O)CCOCCc1ccccc1",
        "std_free_energy": -5.6672282218933105,
        "relative_population": 0.7807450161691976
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "CN(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1",
        "std_free_energy": -4.317914009094238,
        "relative_population": 0.20253939279628064
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1",
        "std_free_energy": -6.471038818359375,
        "relative_population": 0.9566907068836447
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]