[
  {
    "molid": "mol36928",
    "smiles": "O=[N+]([O-])c1cccc(OCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc(OCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1",
        "std_free_energy": -6.474859237670898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc(OCc2cn3c([nH+]2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1",
        "std_free_energy": -2.8351821899414062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]