[
  {
    "molid": "mol16617",
    "smiles": "NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1",
        "std_free_energy": -6.221194267272949,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2cc(C[NH+]3CCOCC3)sc2s1",
        "std_free_energy": -5.1328229904174805,
        "relative_population": 0.9936560386980553
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]