[
  {
    "molid": "mol12110",
    "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]",
        "std_free_energy": 0.8932040333747864,
        "relative_population": 1.0
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O",
        "std_free_energy": -7.576830863952637,
        "relative_population": 0.20754253576156984
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]",
        "std_free_energy": -8.912510871887207,
        "relative_population": 0.7891972725855261
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-]",
        "std_free_energy": -8.016639709472656,
        "relative_population": 0.07461978530632733
      },
      {
        "id": "-3_12",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]",
        "std_free_energy": -8.217763900756836,
        "relative_population": 0.09124332890622833
      },
      {
        "id": "-3_14",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]",
        "std_free_energy": -8.104297637939453,
        "relative_population": 0.0814560506604164
      },
      {
        "id": "-3_18",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O",
        "std_free_energy": -10.250993728637695,
        "relative_population": 0.6969820866565285
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1O",
        "std_free_energy": -4.950925350189209,
        "relative_population": 0.06377062297770678
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O",
        "std_free_energy": -4.771103858947754,
        "relative_population": 0.05327521097942398
      },
      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1O",
        "std_free_energy": -5.550139427185059,
        "relative_population": 0.1161063645101045
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1O",
        "std_free_energy": -4.915100574493408,
        "relative_population": 0.061526492457161366
      },
      {
        "id": "-2_23",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1[O-]",
        "std_free_energy": -6.021709442138672,
        "relative_population": 0.18606139899468047
      },
      {
        "id": "-2_27",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-]",
        "std_free_energy": -6.431610584259033,
        "relative_population": 0.2803329106411493
      },
      {
        "id": "-2_28",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]",
        "std_free_energy": -6.2687482833862305,
        "relative_population": 0.23820116853817183
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]