[
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    "molid": "mol31934",
    "smiles": "Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)s1",
        "std_free_energy": -5.0563154220581055,
        "relative_population": 0.6750972055530268
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cnc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)s1",
        "std_free_energy": -3.3526296615600586,
        "relative_population": 0.122875411603146
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)s1",
        "std_free_energy": -3.759336471557617,
        "relative_population": 0.18454212149882507
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)s1",
        "std_free_energy": -1.2486201524734497,
        "relative_population": 0.8312735449711244
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)s1",
        "std_free_energy": 0.3520679473876953,
        "relative_population": 0.16771578930514736
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]