[
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    "molid": "mol37099",
    "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C",
        "std_free_energy": -6.639821529388428,
        "relative_population": 1.0
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      {
        "id": "1_1",
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        "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c([NH+](C)C)cccc56)ccc4[C@H]3CC[C@@]21C",
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        "relative_population": 0.8009218447570762
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        "id": "1_2",
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        "smiles": "C#C[C@]1([OH2+])CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C",
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        "id": "-1_1",
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        "smiles": "C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C",
        "std_free_energy": 4.872332572937012,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 13.1000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]