[
  {
    "molid": "mol12133",
    "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
        "std_free_energy": -4.5225043296813965,
        "relative_population": 0.7441023867807832
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3[nH+]cccc23)cc1",
        "std_free_energy": -2.8450963497161865,
        "relative_population": 0.13904125143839646
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NC(=[NH2+])NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1",
        "std_free_energy": -2.667522668838501,
        "relative_population": 0.11641914307268844
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1",
        "std_free_energy": -2.2910313606262207,
        "relative_population": 0.7090429682759979
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[N-]=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
        "std_free_energy": -0.9057326912879944,
        "relative_population": 0.17743732703059792
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N=C(N)[N-]S(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
        "std_free_energy": -0.4590916633605957,
        "relative_population": 0.11351970469340412
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]