[
  {
    "molid": "mol2881",
    "smiles": "CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1",
        "std_free_energy": -6.359010696411133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1",
        "std_free_energy": -1.257264494895935,
        "relative_population": 0.68736567897945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(-c2cnc([NH3+])c(-c3ccc(C(F)(F)F)cc3)c2)cc1",
        "std_free_energy": -0.4694322645664215,
        "relative_population": 0.31263432102055005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]