[
  {
    "molid": "mol19056",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)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(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.957937717437744,
        "relative_population": 0.2980520899468754
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -5.8028154373168945,
        "relative_population": 0.6937738130499029
      },
      {
        "id": "-2_19",
        "charge": -2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -10.817403793334961,
        "relative_population": 0.9669388301199939
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]