[
  {
    "molid": "mol12285",
    "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_17",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": 4.9061079025268555,
        "relative_population": 0.9995618437499562
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -6.365171432495117,
        "relative_population": 0.7591046674848267
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.182077884674072,
        "relative_population": 0.23253624884637816
      },
      {
        "id": "-6_1",
        "charge": -6,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": 0.8503555059432983,
        "relative_population": 1.0
      },
      {
        "id": "-5_4",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -4.039453506469727,
        "relative_population": 0.9641485398199756
      },
      {
        "id": "-4_24",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -9.011099815368652,
        "relative_population": 0.9426750723673208
      },
      {
        "id": "-3_12",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -8.226093292236328,
        "relative_population": 0.4250268227080107
      },
      {
        "id": "-3_16",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -6.965398788452148,
        "relative_population": 0.1204768689282912
      },
      {
        "id": "-3_31",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -8.267763137817383,
        "relative_population": 0.4431118072492323
      },
      {
        "id": "-1_25",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -3.335224151611328,
        "relative_population": 0.9999985943942151
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": -5,
        "charge_state_post": -6,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]