[
  {
    "molid": "mol28334",
    "smiles": "O=S(=O)(O)NC1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)NC1CCCCC1",
        "std_free_energy": -1.922104835510254,
        "relative_population": 0.9621921896684593
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])NC1CCCCC1",
        "std_free_energy": -11.039758682250977,
        "relative_population": 0.9999987085225889
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.805,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]