[
  {
    "molid": "mol37630",
    "smiles": "O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)O)c1ccccc1",
        "std_free_energy": -0.13844388723373413,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -8.464693069458008,
        "relative_population": 0.984820862450236
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.64999997615814,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]