[
  {
    "molid": "mol19057",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)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)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -3.752774238586426,
        "relative_population": 0.3668225796985023
      },
      {
        "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-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.296749591827393,
        "relative_population": 0.6319774103175293
      },
      {
        "id": "-2_12",
        "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)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -10.933259963989258,
        "relative_population": 0.9912287644354519
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]