[
  {
    "molid": "mol28402",
    "smiles": "Nc1ccc(S(=O)(=O)NCCO)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)NCCO)cc1",
        "std_free_energy": -7.688093662261963,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)NCC[OH2+])cc1",
        "std_free_energy": 3.873425245285034,
        "relative_population": 0.14831615784988023
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)NCCO)cc1",
        "std_free_energy": 2.5525355339050293,
        "relative_population": 0.5557040722467692
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]CCO)cc1",
        "std_free_energy": 3.1824803352355957,
        "relative_population": 0.2959797699033506
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]CCO)cc1",
        "std_free_energy": 1.35345458984375,
        "relative_population": 0.983436348288561
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]