[
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    "molid": "mol37950",
    "smiles": "O=S(=O)(O)CC[C@H]1c2cc(c(O)cc2O)[C@@H](CCS(=O)(=O)O)c2cc(c(O)cc2O)[C@@H](CCS(=O)(=O)O)c2cc(c(O)cc2O)[C@@H](CCS(=O)(=O)O)c2cc1c(O)cc2O",
    "microspecies": [
      {
        "id": "-5_14",
        "charge": -5,
        "smiles": "O=S(=O)([O-])CC[C@@H]1c2cc(c(O)cc2[O-])[C@H](CCS(=O)(=O)O)c2cc(c(O)cc2O)[C@H](CCS(=O)(=O)O)c2cc(c([O-])cc2[O-])[C@H](CCS(=O)(=O)[O-])c2cc1c(O)cc2O",
        "std_free_energy": 4.689205169677734,
        "relative_population": 0.05827153461315529
      },
      {
        "id": "-5_16",
        "charge": -5,
        "smiles": "O=S(=O)([O-])CC[C@@H]1c2cc(c(O)cc2O)[C@H](CCS(=O)(=O)O)c2cc(c([O-])cc2[O-])[C@H](CCS(=O)(=O)[O-])c2cc(c([O-])cc2O)[C@H](CCS(=O)(=O)O)c2cc1c(O)cc2O",
        "std_free_energy": 4.062740802764893,
        "relative_population": 0.10902509487794994
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      {
        "id": "-5_24",
        "charge": -5,
        "smiles": "O=S(=O)([O-])CC[C@H]1c2cc(c([O-])cc2O)[C@@H](CCS(=O)(=O)O)c2cc(c(O)cc2[O-])[C@@H](CCS(=O)(=O)O)c2cc(c([O-])cc2O)[C@@H](CCS(=O)(=O)O)c2cc1c(O)cc2[O-]",
        "std_free_energy": 4.774755954742432,
        "relative_population": 0.053493648754799006
      },
      {
        "id": "-4_23",
        "charge": -4,
        "smiles": "O=S(=O)([O-])CC[C@@H]1c2cc(c(O)cc2[O-])[C@H](CCS(=O)(=O)O)c2cc(c(O)cc2O)[C@H](CCS(=O)(=O)O)c2cc(c([O-])cc2O)[C@H](CCS(=O)(=O)[O-])c2cc1c(O)cc2O",
        "std_free_energy": -10.027462005615234,
        "relative_population": 0.998967168240022
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]