[
  {
    "molid": "mol26126",
    "smiles": "CN(C)S(=O)(=O)c1cccc2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)S(=O)(=O)c1cccc2ncccc12",
        "std_free_energy": -6.571815490722656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)S(=O)(=O)c1cccc2[nH+]cccc12",
        "std_free_energy": 0.4707685112953186,
        "relative_population": 0.598267313624103
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)S(=O)(=O)c1cccc2ncccc12",
        "std_free_energy": 0.8690192699432373,
        "relative_population": 0.40173268637589693
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]