[
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    "molid": "mol31951",
    "smiles": "O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1nccs1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.459210157394409,
        "relative_population": 0.12502807050500322
      },
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        "id": "0_5",
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        "smiles": "O=S(=O)(CCCOCCc1nccs1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.129162788391113,
        "relative_population": 0.6641386295503262
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        "id": "0_7",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.94164776802063,
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        "id": "-1_1",
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        "smiles": "O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.255717158317566,
        "relative_population": 0.7840281346401824
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        "id": "-1_3",
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        "smiles": "O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.03730885684490204,
        "relative_population": 0.2151679509887367
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]