[
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    "molid": "mol29973",
    "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C",
    "microspecies": [
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        "id": "-1_5",
        "charge": -1,
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        "id": "-2_2",
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        "id": "-2_3",
        "charge": -2,
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        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H]([O-])CO)c2cc1C",
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        "id": "-2_7",
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        "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)C[O-])c2cc1C",
        "std_free_energy": 8.761242866516113,
        "relative_population": 0.10377989665311539
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      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H]([O-])[C@@H](O)CO)c2cc1C",
        "std_free_energy": 8.19027042388916,
        "relative_population": 0.18368911215149725
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      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)CO)c2cc1C",
        "std_free_energy": 9.34747314453125,
        "relative_population": 0.057745302268743845
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      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c2cc1C",
        "std_free_energy": 9.356219291687012,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]