[
  {
    "molid": "mol7317",
    "smiles": "Nc1cc(S(=O)(=O)O)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(S(=O)(=O)O)nc(N)n1",
        "std_free_energy": -4.781438827514648,
        "relative_population": 0.21626564977972398
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(S(=O)(=O)[O-])[nH+]c(N)n1",
        "std_free_energy": -4.1287689208984375,
        "relative_population": 0.11259953719189768
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1cc(S(=O)(=O)[O-])nc([NH3+])n1",
        "std_free_energy": -4.8076558113098145,
        "relative_population": 0.22201045956326312
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Nc1nc([NH3+])cc(S(=O)(=O)[O-])n1",
        "std_free_energy": -5.4813971519470215,
        "relative_population": 0.43548738821448874
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(S(=O)(=O)[O-])nc(N)n1",
        "std_free_energy": -9.51487922668457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]