[
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    "molid": "mol29649",
    "smiles": "O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1O",
        "std_free_energy": -2.655282735824585,
        "relative_population": 0.4451414220619427
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        "id": "-1_4",
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        "smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]",
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        "id": "-2_1",
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        "smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](C[O-])O2)cc1O",
        "std_free_energy": 8.2058687210083,
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        "id": "-2_3",
        "charge": -2,
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        "std_free_energy": 8.519706726074219,
        "relative_population": 0.09832410531830424
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      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1[O-]",
        "std_free_energy": 7.919749736785889,
        "relative_population": 0.17915049527605123
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      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1[O-]",
        "std_free_energy": 7.902705192565918,
        "relative_population": 0.1822302053838528
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      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]",
        "std_free_energy": 7.321860313415527,
        "relative_population": 0.3257452491992991
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.71,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]