[
  {
    "molid": "mol14343",
    "smiles": "CC(=O)NS(=O)(=O)c1ccsc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NS(=O)(=O)c1ccsc1C(=O)O",
        "std_free_energy": -2.2445242404937744,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[N-]S(=O)(=O)c1ccsc1C(=O)O",
        "std_free_energy": -8.016521453857422,
        "relative_population": 0.1085472266820259
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)NS(=O)(=O)c1ccsc1C(=O)[O-]",
        "std_free_energy": -10.122188568115234,
        "relative_population": 0.8914527733179741
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]