[
  {
    "molid": "mol19061",
    "smiles": "CCn1nc(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)c2cc(O)c(O)cc21",
    "microspecies": [
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "CCn1nc(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)c2cc(O)c([O-])cc21",
        "std_free_energy": -4.427487373352051,
        "relative_population": 0.7547774807835606
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "CCn1nc(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)c2cc([O-])c(O)cc21",
        "std_free_energy": -3.302441120147705,
        "relative_population": 0.24502903780263965
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "CCn1nc(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)c2cc(O)c(O)cc21",
        "std_free_energy": -10.600113868713379,
        "relative_population": 0.9888905057017034
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]