[
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    "molid": "mol15359",
    "smiles": "OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.0664215087890625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@@H]1O[C@H](n2cnc3c2ncn2cc[nH+]c32)[C@@H](O)[C@H]1O",
        "std_free_energy": -0.478491872549057,
        "relative_population": 0.33548888430344137
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC[C@@H]1O[C@H](n2c[nH+]c3c2ncn2ccnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -0.2130320519208908,
        "relative_population": 0.2572707425917041
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@@H]1O[C@H](n2cnc3c2[nH+]cn2ccnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -0.6723066568374634,
        "relative_population": 0.40724037310485445
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]