[
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    "molid": "mol30173",
    "smiles": "CN(C)C1C(O)=C(C#N)C(=O)C2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(O)C12",
    "microspecies": [
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12",
        "std_free_energy": 6.377570152282715,
        "relative_population": 0.08414819757893395
      },
      {
        "id": "-4_8",
        "charge": -4,
        "smiles": "CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": 4.73396110534668,
        "relative_population": 0.43536664937517483
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      {
        "id": "-4_11",
        "charge": -4,
        "smiles": "CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12",
        "std_free_energy": 6.419740676879883,
        "relative_population": 0.08067340577505745
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      {
        "id": "-4_12",
        "charge": -4,
        "smiles": "CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": 6.834425449371338,
        "relative_population": 0.053288694830105815
      },
      {
        "id": "-4_14",
        "charge": -4,
        "smiles": "CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": 6.2389631271362305,
        "relative_population": 0.09665872989515184
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        "id": "-3_16",
        "charge": -3,
        "smiles": "CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -3.040396213531494,
        "relative_population": 0.9893065842567548
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -9.137240409851074,
        "relative_population": 0.05359301049387706
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH+](C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -11.989439010620117,
        "relative_population": 0.9285435275370386
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -9.684270858764648,
        "relative_population": 0.9943736158856911
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]