[
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    "molid": "mol19066",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
        "std_free_energy": 6.381016254425049,
        "relative_population": 0.08260021099548255
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": 6.076854228973389,
        "relative_population": 0.11196364947996254
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": 4.76049280166626,
        "relative_population": 0.4176048655438899
      },
      {
        "id": "-4_7",
        "charge": -4,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": 5.047634601593018,
        "relative_population": 0.3133729102037235
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.324770450592041,
        "relative_population": 0.6376927707089847
      },
      {
        "id": "-3_12",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -3.7564589977264404,
        "relative_population": 0.3612409415736419
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.35000038146973,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]