[
  {
    "molid": "mol19070",
    "smiles": "CCO/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",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCO/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",
        "std_free_energy": -9.429740905761719,
        "relative_population": 0.9771859356470688
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCO/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",
        "std_free_energy": -4.89376974105835,
        "relative_population": 0.24985545470383405
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCO/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",
        "std_free_energy": -5.992615222930908,
        "relative_population": 0.7497411782758419
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]