[
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    "molid": "mol35121",
    "smiles": "C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O",
        "std_free_energy": -7.157463073730469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C]1CN([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)C(=O)NC1=O",
        "std_free_energy": 6.496317386627197,
        "relative_population": 0.7347904646276896
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=[OH+]",
        "std_free_energy": 8.21578598022461,
        "relative_population": 0.13164603698525396
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=[OH+])NC1=O",
        "std_free_energy": 8.214797019958496,
        "relative_population": 0.13177629408395472
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]