[
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    "molid": "mol20569",
    "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O",
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      {
        "id": "0_12",
        "charge": 0,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O",
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        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O",
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      {
        "id": "1_11",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O",
        "std_free_energy": 3.5499119758605957,
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      {
        "id": "1_17",
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        "smiles": "Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O",
        "std_free_energy": 4.004767417907715,
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      {
        "id": "1_18",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O",
        "std_free_energy": 3.73860502243042,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]