[
  {
    "molid": "mol15523",
    "smiles": "OC[C@@H]1O[C@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H]1O[C@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -6.535450458526611,
        "relative_population": 0.9999900336229592
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OC[C@@H]1O[C@H](n2cnc3c([S-])ncnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -3.888106346130371,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]