[
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    "molid": "mol36188",
    "smiles": "N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#Cc1ccc(-c2[nH]c3ccccc3[nH+]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1",
        "std_free_energy": -5.190334320068359,
        "relative_population": 0.8632834778382497
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1",
        "std_free_energy": -2.974641799926758,
        "relative_population": 0.09416519152163468
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1",
        "std_free_energy": -11.096694946289062,
        "relative_population": 0.9971399721601788
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]