[
  {
    "molid": "mol32144",
    "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)CSC12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "-1_9",
        "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": -9.704132080078125,
        "relative_population": 0.9798445377726941
      },
      {
        "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": -5.335407257080078,
        "relative_population": 0.6891967820971829
      },
      {
        "id": "-2_9",
        "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": -4.261447429656982,
        "relative_population": 0.23546611274552107
      },
      {
        "id": "-2_15",
        "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": -2.851947069168091,
        "relative_population": 0.05751620002516402
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]