[
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    "molid": "mol9681",
    "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]cnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]cnc21",
        "std_free_energy": -6.434121131896973,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c[nH+]c21",
        "std_free_energy": 6.489357948303223,
        "relative_population": 1.0
      },
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        "id": "-1_1",
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        "relative_population": 0.7597786071836694
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        "id": "-1_2",
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        "std_free_energy": -0.1653384119272232,
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        "id": "-2_1",
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        "smiles": "Cn1c(=O)[n-]c(=O)c2[n-]cnc21",
        "std_free_energy": 7.33738899230957,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
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        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
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        "pka_value": 8.4899998,
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        "data_source": "OCHEM"
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      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": 0,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.78,
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        "data_source": "Datawarrior"
      },
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        "pka_value": 0.77999997,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.65,
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        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
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        "pka_value": 11.3000001907349,
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        "charge_state_post": -2,
        "data_source": "QSARToolbox"
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      {
        "pka_value": 11.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]