[
  {
    "molid": "mol19044",
    "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)c2cc(O)c(O)nc21",
    "microspecies": [
      {
        "id": "-3_5",
        "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)c2cc([O-])c(O)nc21",
        "std_free_energy": -4.55695104598999,
        "relative_population": 0.6583249548721537
      },
      {
        "id": "-3_6",
        "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)c2cc(O)c([O-])nc21",
        "std_free_energy": -3.900764226913452,
        "relative_population": 0.34155606651307246
      },
      {
        "id": "-2_5",
        "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)c2cc(O)c(O)nc21",
        "std_free_energy": -10.88630485534668,
        "relative_population": 0.9881978754843795
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]