[
  {
    "molid": "mol20111",
    "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c([O-])c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1",
        "std_free_energy": -6.073334693908691,
        "relative_population": 0.8469202042789589
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1",
        "std_free_energy": -3.947399139404297,
        "relative_population": 0.10105560661525666
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1",
        "std_free_energy": -7.225016117095947,
        "relative_population": 0.980873729348629
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]