[
  {
    "molid": "mol19045",
    "smiles": "CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(F)c1",
    "microspecies": [
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(F)c1",
        "std_free_energy": -3.690931558609009,
        "relative_population": 0.2883931918018703
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(F)c1",
        "std_free_energy": -4.59375524520874,
        "relative_population": 0.7113385557830513
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(F)c1",
        "std_free_energy": -10.881811141967773,
        "relative_population": 0.9908063864671177
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.84999990463257,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]