[
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    "molid": "mol7065",
    "smiles": "Cc1nc(O)nc(N)c1NC=O",
    "microspecies": [
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        "id": "0_2",
        "charge": 0,
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        "id": "-1_1",
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        "std_free_energy": 1.2230273485183716,
        "relative_population": 1.0
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        "id": "-2_1",
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        "smiles": "Cc1nc(O)nc([NH-])c1[N-]C=O",
        "std_free_energy": 12.134490966796875,
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        "id": "-2_2",
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        "relative_population": 0.10684957064439426
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        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1nc([O-])nc(N)c1[N-]C=O",
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        "relative_population": 0.6825390470363206
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.44,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.39,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]