[
  {
    "molid": "mol36927",
    "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21",
        "std_free_energy": -6.301793098449707,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(CNc3ccccc3)cn21",
        "std_free_energy": -5.4538679122924805,
        "relative_population": 0.8085342260993511
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]