[
  {
    "molid": "mol32911",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -5.057791709899902,
        "relative_population": 0.21381174362271446
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]",
        "std_free_energy": -4.192853927612305,
        "relative_population": 0.09003136799380562
      },
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O",
        "std_free_energy": -6.225651264190674,
        "relative_population": 0.6874268882000961
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -11.145334243774414,
        "relative_population": 0.997543461571733
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]