[
  {
    "molid": "mol30651",
    "smiles": "O=S(=O)(O)c1ccc(O)c(O)c1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(O)c1[O-]",
        "std_free_energy": 5.174039840698242,
        "relative_population": 0.318017790559261
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        "id": "-3_2",
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        "smiles": "O=S(=O)(O)c1ccc([O-])c([O-])c1[O-]",
        "std_free_energy": 6.095122337341309,
        "relative_population": 0.1265990277178948
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        "id": "-3_3",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(O)c([O-])c1[O-]",
        "std_free_energy": 5.228547096252441,
        "relative_population": 0.3011474677385571
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        "id": "-3_4",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c([O-])c1O",
        "std_free_energy": 5.397885322570801,
        "relative_population": 0.2542357139842871
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        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(O)c1O",
        "std_free_energy": -7.486061096191406,
        "relative_population": 0.9870213026366949
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(O)c1[O-]",
        "std_free_energy": -3.0179502964019775,
        "relative_population": 0.23478985754913512
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c([O-])c1O",
        "std_free_energy": -3.1828174591064453,
        "relative_population": 0.27687276086499624
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      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(O)c1O",
        "std_free_energy": -3.749842882156372,
        "relative_population": 0.4881308360834351
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.39,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]