[
  {
    "molid": "mol32140",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O",
        "std_free_energy": -5.720536708831787,
        "relative_population": 0.7236250363305452
      },
      {
        "id": "-3_24",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.647601127624512,
        "relative_population": 0.24748198002992247
      },
      {
        "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)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
        "std_free_energy": -6.662901878356934,
        "relative_population": 0.5681450601301533
      },
      {
        "id": "-2_30",
        "charge": -2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
        "std_free_energy": -6.235142707824707,
        "relative_population": 0.37041263099023597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]