[
  {
    "molid": "mol32016",
    "smiles": "O=S(=O)(CCCCCCNCCc1ccc(O)c2nc(O)sc12)CCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCCCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCc1ccccc1",
        "std_free_energy": -4.3768415451049805,
        "relative_population": 0.16607229507812166
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCCCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCc1ccccc1",
        "std_free_energy": -5.980926513671875,
        "relative_population": 0.8259284724166637
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(CCCCCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCc1ccccc1",
        "std_free_energy": -6.5435309410095215,
        "relative_population": 0.9822415494602897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]