[
  {
    "molid": "mol26093",
    "smiles": "NS(=O)(=O)c1cccc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cccc2cccnc12",
        "std_free_energy": -6.996240615844727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cccc2ccc[nH+]c12",
        "std_free_energy": 3.175118923187256,
        "relative_population": 0.42291614481074385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1cccc2cccnc12",
        "std_free_energy": 2.864305257797241,
        "relative_population": 0.5770838551892561
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cccc2cccnc12",
        "std_free_energy": -1.215865135192871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]