[
  {
    "molid": "mol2880",
    "smiles": "CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)ccc2c1=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(C(F)(F)F)ccc2c1=O",
        "std_free_energy": -4.901837348937988,
        "relative_population": 0.7975759777180041
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)Nn1c(=O)[n-]c2cc(C(F)(F)F)ccc2c1=O",
        "std_free_energy": -3.5306248664855957,
        "relative_population": 0.20242402228199588
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CS(=O)(=O)[N-]n1c(=O)[n-]c2cc(C(F)(F)F)ccc2c1=O",
        "std_free_energy": 4.107320308685303,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Novartis"
      }
    ]
  }
]