[
  {
    "molid": "mol32146",
    "smiles": "CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1)C(=O)c1cc(O)c(O)c(Cl)c1",
    "microspecies": [
      {
        "id": "-3_8",
        "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(Cl)c1",
        "std_free_energy": -4.020106792449951,
        "relative_population": 0.19273304329641136
      },
      {
        "id": "-3_22",
        "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(Cl)c1",
        "std_free_energy": -5.41530704498291,
        "relative_population": 0.7778286755746905
      },
      {
        "id": "-2_29",
        "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(Cl)c1",
        "std_free_energy": -10.919621467590332,
        "relative_population": 0.9828387130636768
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]