[
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    "molid": "mol29987",
    "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O",
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        "relative_population": 1.0
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        "id": "1_2",
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        "std_free_energy": 11.773477554321289,
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        "id": "1_4",
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        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=[OH+])[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O",
        "std_free_energy": 11.284611701965332,
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        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]",
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        "id": "-1_4",
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        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O",
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      {
        "id": "-2_2",
        "charge": -2,
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        "std_free_energy": -12.322457313537598,
        "relative_population": 0.999872031489848
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]