[
  {
    "molid": "mol37780",
    "smiles": "O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-]",
        "std_free_energy": -8.178923606872559,
        "relative_population": 0.9999981507452507
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1O[C@H]([C@@H]([O-])C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O",
        "std_free_energy": 6.031198501586914,
        "relative_population": 0.42634842970805065
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-]",
        "std_free_energy": 6.330706596374512,
        "relative_population": 0.3160020899365709
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-]",
        "std_free_energy": 6.534855365753174,
        "relative_population": 0.2576494803553784
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]