[
  {
    "molid": "mol9905",
    "smiles": "Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1",
        "std_free_energy": -3.7570736408233643,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nc2nc(S(C)(=O)=O)[n-]c(=O)c2n1",
        "std_free_energy": -6.473431587219238,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]