[
  {
    "molid": "mol26124",
    "smiles": "CN(C)S(=O)(=O)c1ccc2cccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)S(=O)(=O)c1ccc2cccnc2c1",
        "std_free_energy": -6.444795608520508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)S(=O)(=O)c1ccc2ccc[nH+]c2c1",
        "std_free_energy": 0.26032528281211853,
        "relative_population": 0.6121748396826912
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)S(=O)(=O)c1ccc2cccnc2c1",
        "std_free_energy": 0.7167885899543762,
        "relative_population": 0.3878251603173088
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]