[
  {
    "molid": "mol19071",
    "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c(O)cc21",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c(O)cc21",
        "std_free_energy": -4.448704719543457,
        "relative_population": 0.3322218225200338
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c([O-])cc21",
        "std_free_energy": -5.146042823791504,
        "relative_population": 0.6672341209028835
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c(O)cc21",
        "std_free_energy": -10.418140411376953,
        "relative_population": 0.9720041367992284
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]