[
  {
    "molid": "mol19047",
    "smiles": "CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "-1_13",
        "charge": -1,
        "smiles": "CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -9.888026237487793,
        "relative_population": 0.9864744061063881
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -4.21937894821167,
        "relative_population": 0.30476790054637015
      },
      {
        "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-])c(Br)c3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -5.043854236602783,
        "relative_population": 0.6950791983199718
      }
    ],
    "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"
      }
    ]
  }
]