[
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    "molid": "mol32142",
    "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c(=O)c2c(C#N)c(O)c(O)cc21",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c(O)cc21",
        "std_free_energy": -5.255825042724609,
        "relative_population": 0.313525662597801
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c([O-])cc21",
        "std_free_energy": -6.030969619750977,
        "relative_population": 0.6806347319371984
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c(O)cc21",
        "std_free_energy": -10.714653968811035,
        "relative_population": 0.9691471030182504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]