[
  {
    "molid": "mol26128",
    "smiles": "CN(C)S(=O)(=O)c1cnc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)S(=O)(=O)c1cnc2ccccc2c1",
        "std_free_energy": -7.53421688079834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)S(=O)(=O)c1cnc2ccccc2c1",
        "std_free_energy": 4.09108304977417,
        "relative_population": 0.7867106907660172
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)S(=O)(=O)c1c[nH+]c2ccccc2c1",
        "std_free_energy": 5.396294116973877,
        "relative_population": 0.21328930923398273
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]