[
  {
    "molid": "mol9907",
    "smiles": "O=S(=O)(O)C(O)c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)[C@@H](O)c1cccnc1",
        "std_free_energy": -4.02402400970459,
        "relative_population": 0.06454759697252749
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])[C@@H](O)c1ccc[nH+]c1",
        "std_free_energy": -6.697651386260986,
        "relative_population": 0.9354524030274725
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])[C@@H](O)c1cccnc1",
        "std_free_energy": -11.827669143676758,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)(O)[C-]([O-])c1cccnc1",
        "std_free_energy": 3.089160442352295,
        "relative_population": 0.4421741811599305
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])[C-](O)c1cccnc1",
        "std_free_energy": 3.0167829990386963,
        "relative_population": 0.4753642359862012
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])[C@@H]([O-])c1cccnc1",
        "std_free_energy": 4.768531799316406,
        "relative_population": 0.08246158285386823
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.53,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]