[
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    "molid": "mol30013",
    "smiles": "OC[C@H]1OC(On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O",
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        "relative_population": 1.0
      },
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        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@@H]1[C@@H](O)[C@@H](On2cnc3ncnc(NCc4ccccc4)c32)O[C@H](C[OH2+])[C@H]1O",
        "std_free_energy": 2.378671646118164,
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        "id": "1_3",
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H]([OH2+])[C@@H](O)[C@@H]1O",
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        "relative_population": 0.08700151762008526
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      {
        "id": "1_6",
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        "std_free_energy": 1.7177695035934448,
        "relative_population": 0.1824174720060344
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      {
        "id": "1_7",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@H](On2cnc3ncnc([NH2+]Cc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": 1.8406649827957153,
        "relative_population": 0.16132200253437995
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]