[
  {
    "molid": "mol31952",
    "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.600932598114014,
        "relative_population": 0.737190115339997
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.490662097930908,
        "relative_population": 0.2428819000412361
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.118411064147949,
        "relative_population": 0.9498371274518779
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]