[
  {
    "molid": "mol9906",
    "smiles": "O=S(=O)(O)C(O)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)[C@H](O)c1ccccn1",
        "std_free_energy": -3.904649019241333,
        "relative_population": 0.16243578805911058
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])[C@H](O)c1cccc[nH+]1",
        "std_free_energy": -5.544864177703857,
        "relative_population": 0.8375642119408895
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])[C@H](O)c1ccccn1",
        "std_free_energy": -11.693613052368164,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])[C-](O)c1ccccn1",
        "std_free_energy": 3.2068886756896973,
        "relative_population": 0.6558544829440832
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])[C@H]([O-])c1ccccn1",
        "std_free_energy": 4.625129222869873,
        "relative_population": 0.15880839177964912
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)(O)[C-]([O-])c1ccccn1",
        "std_free_energy": 4.470651149749756,
        "relative_population": 0.18533712527626775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]