[
  {
    "molid": "mol33297",
    "smiles": "O=S(=O)(O)C1CCC(S)C2NCCCC21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])[C@H]1CC[C@@H](S)[C@H]2[NH2+]CCC[C@@H]21",
        "std_free_energy": -10.312529563903809,
        "relative_population": 0.999836416968685
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(O)[C@H]1CC[C@@H](S)[C@H]2[NH2+]CCC[C@@H]21",
        "std_free_energy": -2.0229697227478027,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]