[
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    "molid": "mol30159",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)C2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O",
        "std_free_energy": 3.047008991241455,
        "relative_population": 0.25864743031670334
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O",
        "std_free_energy": 3.6207189559936523,
        "relative_population": 0.14573004402789405
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-]",
        "std_free_energy": 3.514906406402588,
        "relative_population": 0.16199548204886816
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O",
        "std_free_energy": 2.7927005290985107,
        "relative_population": 0.33354384419302885
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-]",
        "std_free_energy": 4.673680305480957,
        "relative_population": 0.05084564868133213
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)(O/[NH+]=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O",
        "std_free_energy": 9.80102252960205,
        "relative_population": 0.07524416346490335
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)(O/[NH+]=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-]",
        "std_free_energy": 9.693305015563965,
        "relative_population": 0.08380191445321104
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC(C)(O/[NH+]=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O",
        "std_free_energy": 8.893524169921875,
        "relative_population": 0.18646372168632003
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O",
        "std_free_energy": 8.799417495727539,
        "relative_population": 0.2048633911901303
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O",
        "std_free_energy": 9.122365951538086,
        "relative_population": 0.1483233839503737
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=[OH+])[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O",
        "std_free_energy": 9.463236808776855,
        "relative_population": 0.10548028458888555
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]