[
  {
    "molid": "mol4541",
    "smiles": "O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O",
        "std_free_energy": -7.209513187408447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@H]1[C@@H](O)[C@H](n2c[nH+]c3ccccc32)OC[C@H]1O",
        "std_free_energy": -1.1449846029281616,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]