[
  {
    "molid": "mol692",
    "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1",
        "std_free_energy": -5.2366838455200195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1",
        "std_free_energy": -10.633749961853027,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.64000010490417,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]