[
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    "molid": "mol30941",
    "smiles": "O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1",
        "std_free_energy": -1.6596146821975708,
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        "id": "1_1",
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        "smiles": "O=S(=O)(O)c1ccc2c(/N=[NH+]/c3ccccc3)c(O)ccc2c1",
        "std_free_energy": 12.463156700134277,
        "relative_population": 0.06799614105841742
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        "id": "1_3",
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        "smiles": "O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c(O)ccc2c1",
        "std_free_energy": 9.944738388061523,
        "relative_population": 0.8437609893338921
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        "id": "1_4",
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        "smiles": "O=S(=O)(O)c1ccc2c(/[NH+]=N/c3ccccc3)c(O)ccc2c1",
        "std_free_energy": 12.218849182128906,
        "relative_population": 0.08681318164710797
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        "id": "2_1",
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        "smiles": "O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c(O)ccc2c1",
        "std_free_energy": 13.894229888916016,
        "relative_population": 1.0
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1",
        "std_free_energy": -3.486417770385742,
        "relative_population": 1.0
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1",
        "std_free_energy": -7.739249229431152,
        "relative_population": 0.9950866929259548
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    ],
    "macro_pka_values": [
      {
        "pka_value": -1.89,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.6599998474121,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.43,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]