[
  {
    "molid": "mol26092",
    "smiles": "NS(=O)(=O)c1ccc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc2ccccc2n1",
        "std_free_energy": -7.078256607055664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc2ccccc2[nH+]1",
        "std_free_energy": 5.734810829162598,
        "relative_population": 0.2839108895216487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1ccc2ccccc2n1",
        "std_free_energy": 4.809666633605957,
        "relative_population": 0.7160891104783513
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc2ccccc2n1",
        "std_free_energy": -1.8312513828277588,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]