[
  {
    "molid": "mol8787",
    "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cccc4ccc[nH+]c34)c(O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": 3.3755180835723877,
        "relative_population": 0.09747093819627765
      },
      {
        "id": "0_12",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": 1.3951448202133179,
        "relative_population": 0.7062205109271504
      },
      {
        "id": "0_16",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cccc3ccc[nH+]c23)c1O",
        "std_free_energy": 2.7960212230682373,
        "relative_population": 0.17399927356544134
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cccc4cccnc34)c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -4.44603157043457,
        "relative_population": 1.0
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": -6.967447280883789,
        "relative_population": 0.5680538399355487
      },
      {
        "id": "-1_9",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cccc3cccnc23)c1O",
        "std_free_energy": -6.51617956161499,
        "relative_population": 0.36174823396523825
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -11.998884201049805,
        "relative_population": 0.9976680417515177
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.49,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]