[
  {
    "molid": "mol35248",
    "smiles": "NCC(OS(=O)(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]C[C@@H](OS(=O)(=O)[O-])c1ccccc1",
        "std_free_energy": -10.550863265991211,
        "relative_population": 0.9999874388043475
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@@H](OS(=O)(=O)[O-])c1ccccc1",
        "std_free_energy": -8.148231506347656,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.52000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]