[
  {
    "molid": "mol19072",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)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(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -3.493389368057251,
        "relative_population": 0.15687260931856042
      },
      {
        "id": "-3_5",
        "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-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -5.174710273742676,
        "relative_population": 0.8428213181553961
      },
      {
        "id": "-2_14",
        "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)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -11.02688217163086,
        "relative_population": 0.9892166639604639
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.80000019073486,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]