[
  {
    "molid": "mol28762",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1",
        "std_free_energy": -4.561349391937256,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1",
        "std_free_energy": -7.5014567375183105,
        "relative_population": 0.9744699415620336
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": -1.2061316967010498,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]