[
  {
    "molid": "mol32014",
    "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCOc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCOc1ccccc1",
        "std_free_energy": -4.155490398406982,
        "relative_population": 0.249150783832371
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCOc1ccccc1",
        "std_free_energy": -5.213570594787598,
        "relative_population": 0.717762308174316
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCOc1ccccc1",
        "std_free_energy": -5.71358060836792,
        "relative_population": 0.9566557739265156
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]