[
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    "molid": "mol29478",
    "smiles": "CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.320074081420898,
        "relative_population": 0.9999144433446496
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        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -3.447749614715576,
        "relative_population": 0.9963527726425834
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -7.327602386474609,
        "relative_population": 0.9709584804709017
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": 0.3983527719974518,
        "relative_population": 0.9084512181341909
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": 2.7054007053375244,
        "relative_population": 0.09044059787283841
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]