[
  {
    "molid": "mol32141",
    "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(Cl)c3)CSC12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "-3_3",
        "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(Cl)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -5.590934753417969,
        "relative_population": 0.7326389272856119
      },
      {
        "id": "-3_20",
        "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(Cl)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.381982326507568,
        "relative_population": 0.21869991911118042
      },
      {
        "id": "-2_1",
        "charge": -2,
        "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(Cl)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -10.743499755859375,
        "relative_population": 0.9798195373668477
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]