[
  {
    "molid": "mol2787",
    "smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1",
        "std_free_energy": -3.655674457550049,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)OC(=O)N1CCC(C(=[OH+])NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1",
        "std_free_energy": 11.680465698242188,
        "relative_population": 0.40649517562640836
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)OC(=[OH+])N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1",
        "std_free_energy": 11.301992416381836,
        "relative_population": 0.5935048243735916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]