[
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    "molid": "mol29953",
    "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1",
    "microspecies": [
      {
        "id": "0_2",
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        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1",
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        "id": "1_1",
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        "id": "1_2",
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        "smiles": "CC[C@@]1(O)C(=[OH+])OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1",
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        "id": "1_3",
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        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=[OH+])Cc2cc3cc(O)ccc3nc2-1",
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        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3[nH+]c2-1",
        "std_free_energy": 1.001645565032959,
        "relative_population": 0.5801623930305104
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1",
        "std_free_energy": -1.616506814956665,
        "relative_population": 0.9817557051364831
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      {
        "id": "-2_1",
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        "smiles": "CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1",
        "std_free_energy": 7.840259075164795,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]