[
  {
    "molid": "mol32009",
    "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCc1ccccc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCc1ccccc1",
        "std_free_energy": -5.281858444213867,
        "relative_population": 0.7538707189302917
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCc1ccccc1",
        "std_free_energy": -3.985464334487915,
        "relative_population": 0.20619591969156958
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCc1ccccc1",
        "std_free_energy": -5.857458114624023,
        "relative_population": 0.9845646453583135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]