[
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    "molid": "mol29749",
    "smiles": "CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N",
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        "relative_population": 1.0
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1[NH3+]",
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      {
        "id": "-1_1",
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        "std_free_energy": 10.128724098205566,
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])[C@@H]1N",
        "std_free_energy": 9.618825912475586,
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)[C@@H]1N",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]