[
  {
    "molid": "mol25843",
    "smiles": "Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": -5.947057723999023,
        "relative_population": 0.9770140584455214
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(O)nc(NC(=[N-])Nc2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 1.4989975690841675,
        "relative_population": 0.6366581472225004
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(O)nc(NC(=N)[N-]c2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 4.01758337020874,
        "relative_population": 0.0512977581187318
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 2.5454587936401367,
        "relative_population": 0.2235805219613039
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1cc(O)nc([N-]C(=N)Nc2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 3.472639560699463,
        "relative_population": 0.08846357269746398
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]