[
  {
    "molid": "mol16625",
    "smiles": "COCCNCc1cc2sc(S(N)(=O)=O)cc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCNCc1cc2sc(S(N)(=O)=O)cc2s1",
        "std_free_energy": -4.274863243103027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCC[NH2+]Cc1cc2sc(S(N)(=O)=O)cc2s1",
        "std_free_energy": -7.144668102264404,
        "relative_population": 0.983904089671802
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]