[
  {
    "molid": "mol12101",
    "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "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([N+](=O)[O-])c1",
        "std_free_energy": -1.2894643545150757,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -9.224519729614258,
        "relative_population": 0.7959987072106531
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -7.843567848205566,
        "relative_population": 0.20006567353599677
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -4.1144232749938965,
        "relative_population": 0.7804086249904545
      },
      {
        "id": "-1_9",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -1.9993529319763184,
        "relative_population": 0.0941366375402003
      },
      {
        "id": "-1_17",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -2.0185348987579346,
        "relative_population": 0.09595979334967146
      },
      {
        "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([N+](=O)[O-])c1",
        "std_free_energy": -8.268380165100098,
        "relative_population": 0.29011291498665
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -7.686198711395264,
        "relative_population": 0.16207979173001158
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -8.832818984985352,
        "relative_population": 0.5101521574216005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.2,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]