[
  {
    "molid": "mol12177",
    "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1",
        "std_free_energy": -8.162186622619629,
        "relative_population": 0.994003671524602
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3nc4ccccc4s3)c([O-])ccc2c1",
        "std_free_energy": -3.785177707672119,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]