[
  {
    "molid": "mol19049",
    "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(C#N)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(C#N)c1",
        "std_free_energy": -5.998427391052246,
        "relative_population": 0.635177981585925
      },
      {
        "id": "-3_7",
        "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(C#N)c1",
        "std_free_energy": -5.417477607727051,
        "relative_population": 0.355297498423165
      },
      {
        "id": "-2_14",
        "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(C#N)c1",
        "std_free_energy": -10.827190399169922,
        "relative_population": 0.9643470661147902
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]