[
  {
    "molid": "mol26094",
    "smiles": "NS(=O)(=O)c1ccc2cccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc2cccnc2c1",
        "std_free_energy": -6.565281867980957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc2ccc[nH+]c2c1",
        "std_free_energy": -0.057471610605716705,
        "relative_population": 0.6603001608717303
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1ccc2cccnc2c1",
        "std_free_energy": 0.6071605086326599,
        "relative_population": 0.33969983912826973
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc2cccnc2c1",
        "std_free_energy": -0.020039603114128113,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]