[
  {
    "molid": "mol12111",
    "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": 0.6875477433204651,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": -8.385526657104492,
        "relative_population": 0.7332355053287366
      },
      {
        "id": "-4_7",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -7.364145278930664,
        "relative_population": 0.26403602753768896
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      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -11.14947509765625,
        "relative_population": 0.8245355877390262
      },
      {
        "id": "-3_17",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1",
        "std_free_energy": -8.845503807067871,
        "relative_population": 0.0823393410315554
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -5.4462127685546875,
        "relative_population": 0.07686066179481132
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1",
        "std_free_energy": -5.045228958129883,
        "relative_population": 0.051470580142393765
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)O)c1",
        "std_free_energy": -5.194602012634277,
        "relative_population": 0.05976280273488597
      },
      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": -6.112773418426514,
        "relative_population": 0.1496882570852583
      },
      {
        "id": "-2_21",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -5.397090435028076,
        "relative_population": 0.0731763193123701
      },
      {
        "id": "-2_25",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1",
        "std_free_energy": -6.102538108825684,
        "relative_population": 0.14816396553558892
      },
      {
        "id": "-2_28",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -6.350395679473877,
        "relative_population": 0.1898391446368736
      },
      {
        "id": "-2_31",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)O)c1",
        "std_free_energy": -6.62977409362793,
        "relative_population": 0.25102574926064875
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.91,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.29,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]