[
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    "molid": "mol11993",
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    "microspecies": [
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        "id": "1_2",
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        "smiles": "O=C(O)C[NH+](CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
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        "id": "-2_4",
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        "id": "-1_2",
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        "smiles": "O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]",
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        "id": "-1_3",
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    ],
    "macro_pka_values": [
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        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.85,
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        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.46,
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        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.67,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 9.22,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 8.94,
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        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.85000038146973,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.83,
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        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.195,
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        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.65,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65000009536743,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.355,
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        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.865,
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        "data_source": "AttenGpKa training set"
      }
    ]
  }
]