[
  {
    "molid": "mol16629",
    "smiles": "NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCSCC3)sc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCSCC3)sc2s1",
        "std_free_energy": -5.994278907775879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2cc(C(=O)NCC[NH+]3CCSCC3)sc2s1",
        "std_free_energy": -6.123383045196533,
        "relative_population": 0.9949773406720297
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]