[
  {
    "molid": "mol19063",
    "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)cc1F",
    "microspecies": [
      {
        "id": "-3_5",
        "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-])cc1F",
        "std_free_energy": -4.871947288513184,
        "relative_population": 0.8374522084900422
      },
      {
        "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)cc1F",
        "std_free_energy": -3.2307932376861572,
        "relative_population": 0.16226164853549968
      },
      {
        "id": "-2_15",
        "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)cc1F",
        "std_free_energy": -10.78105354309082,
        "relative_population": 0.9881506086932486
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]