[
  {
    "molid": "mol28743",
    "smiles": "Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": -4.427042007446289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 5.211842060089111,
        "relative_population": 0.25591791726447227
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]S(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": 4.144547462463379,
        "relative_population": 0.7440820827355278
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]