[
  {
    "molid": "mol26096",
    "smiles": "NS(=O)(=O)c1cnc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cnc2ccccc2c1",
        "std_free_energy": -7.331350326538086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1c[nH+]c2ccccc2c1",
        "std_free_energy": 5.304150581359863,
        "relative_population": 0.3749750757400225
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1cnc2ccccc2c1",
        "std_free_energy": 4.793218612670898,
        "relative_population": 0.6250249242599775
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cnc2ccccc2c1",
        "std_free_energy": -1.977016568183899,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]