[
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    "molid": "mol29758",
    "smiles": "Nc1ccccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O",
    "microspecies": [
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        "id": "1_3",
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        "id": "1_4",
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        "smiles": "Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[OH2+]",
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        "id": "1_5",
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        "std_free_energy": 4.904113292694092,
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Nc1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]