[
  {
    "molid": "mol19053",
    "smiles": "CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "-1_3",
        "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([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -9.250137329101562,
        "relative_population": 0.9437856241847774
      },
      {
        "id": "-1_6",
        "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([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -6.328795909881592,
        "relative_population": 0.05083360380459864
      },
      {
        "id": "-2_3",
        "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([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -6.826710224151611,
        "relative_population": 0.8852522567631135
      },
      {
        "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([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -4.782953262329102,
        "relative_population": 0.11467656394575679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]