[
  {
    "molid": "mol261",
    "smiles": "Cc1ccc(S(=O)(=O)NCCCN)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)NCCCN)cc1",
        "std_free_energy": -3.771120309829712,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)NCCC[NH3+])cc1",
        "std_free_energy": -9.62888240814209,
        "relative_population": 0.9878756389556502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]