[
  {
    "molid": "mol26090",
    "smiles": "NS(=O)(=O)c1ccc2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc2ncccc2c1",
        "std_free_energy": -6.7840471267700195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc2[nH+]cccc2c1",
        "std_free_energy": 0.02517905831336975,
        "relative_population": 0.6623640686621454
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1ccc2ncccc2c1",
        "std_free_energy": 0.6990262269973755,
        "relative_population": 0.3376359313378545
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc2ncccc2c1",
        "std_free_energy": 0.31402987241744995,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]