[
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    "molid": "mol25136",
    "smiles": "Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O",
    "microspecies": [
      {
        "id": "0_3",
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        "id": "-3_2",
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        "smiles": "Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-]",
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        "id": "-3_4",
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        "smiles": "Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O",
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      {
        "id": "-2_4",
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        "smiles": "Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]