[
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    "molid": "mol19048",
    "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(Br)c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "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(Br)c1",
        "std_free_energy": 3.5723605155944824,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "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(Br)c1",
        "std_free_energy": -5.440347194671631,
        "relative_population": 0.7344326138979546
      },
      {
        "id": "-3_2",
        "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(Br)c1",
        "std_free_energy": -4.417858600616455,
        "relative_population": 0.2641744428133524
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      {
        "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(Br)c1",
        "std_free_energy": -10.69371509552002,
        "relative_population": 0.9793806989281539
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.80000019073486,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]