[
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    "molid": "mol21245",
    "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2",
        "std_free_energy": -6.932831764221191,
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        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2",
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        "id": "1_1",
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        "smiles": "C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2",
        "std_free_energy": 3.1031999588012695,
        "relative_population": 1.0
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      {
        "id": "-1_1",
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        "smiles": "C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2",
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        "id": "-2_1",
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        "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2",
        "std_free_energy": -8.59438705444336,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.53,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]