[
  {
    "molid": "mol37839",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.119800090789795,
        "relative_population": 0.5629489527834391
      },
      {
        "id": "-3_20",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -3.5921108722686768,
        "relative_population": 0.33212112459420484
      },
      {
        "id": "-3_21",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -1.850783348083496,
        "relative_population": 0.05821669744735366
      },
      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "CC(C)(O/N=C(\\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
        "std_free_energy": -11.193405151367188,
        "relative_population": 0.9931566262748965
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]