[
  {
    "molid": "mol19046",
    "smiles": "CCO/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",
    "microspecies": [
      {
        "id": "-1_12",
        "charge": -1,
        "smiles": "CCO/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",
        "std_free_energy": -10.001517295837402,
        "relative_population": 0.9950520035524589
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCO/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",
        "std_free_energy": -3.7197868824005127,
        "relative_population": 0.33628657784264193
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CCO/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",
        "std_free_energy": -4.399525165557861,
        "relative_population": 0.6636148857295746
      }
    ],
    "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"
      }
    ]
  }
]