[
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    "molid": "mol29967",
    "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -7.634475231170654,
        "relative_population": 0.9999576017843154
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)[nH+]cnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.545485258102417,
        "relative_population": 0.24402092404324335
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      {
        "id": "1_8",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.7105370759963989,
        "relative_population": 0.20689308412031454
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      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Oc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)c1",
        "std_free_energy": 2.023261308670044,
        "relative_population": 0.055672033279725315
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      {
        "id": "1_11",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)nc[nH+]c32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.898378312587738,
        "relative_population": 0.1714618720372766
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      {
        "id": "1_12",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H]([OH2+])[C@@H]1O",
        "std_free_energy": 1.0276908874511719,
        "relative_population": 0.15066342064543722
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      {
        "id": "1_13",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.08967924118042,
        "relative_population": 0.14160761992113235
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]