[
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    "molid": "mol31955",
    "smiles": "O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.5758330821990967,
        "relative_population": 0.24999725819446592
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        "id": "0_3",
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        "smiles": "O=S(=O)(CCCOCCc1cc2ccccc2o1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.515897274017334,
        "relative_population": 0.235453664974624
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        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1cc2ccccc2o1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.297574520111084,
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      {
        "id": "-1_1",
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        "smiles": "O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.2633395195007324,
        "relative_population": 0.8281175374900183
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      {
        "id": "-1_2",
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        "smiles": "O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.3125264644622803,
        "relative_population": 0.17127819635517444
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]