[
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    "molid": "mol16768",
    "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_4",
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        "id": "1_6",
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        "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1",
        "std_free_energy": 6.706555366516113,
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      {
        "id": "-1_1",
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        "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "std_free_energy": -9.196239471435547,
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        "id": "-1_2",
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        "smiles": "CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
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        "id": "-2_1",
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        "smiles": "CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "std_free_energy": -10.280698776245117,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]