[
  {
    "molid": "mol18872",
    "smiles": "O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F",
        "std_free_energy": -3.4653308391571045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(c1ccccc1)c1c[nH+]ccc1NS(=O)(=O)C(F)(F)F",
        "std_free_energy": 5.739393711090088,
        "relative_population": 0.5092189591858606
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(c1ccccc1)c1cnccc1[NH2+]S(=O)(=O)C(F)(F)F",
        "std_free_energy": 5.776273727416992,
        "relative_population": 0.4907810408141394
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(c1ccccc1)c1cnccc1[N-]S(=O)(=O)C(F)(F)F",
        "std_free_energy": -10.459678649902344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]