[
  {
    "molid": "mol35916",
    "smiles": "Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
        "std_free_energy": -2.823941230773926,
        "relative_population": 0.05476668674319752
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc[nH+]c1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -5.1709489822387695,
        "relative_population": 0.5725441523268374
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cccnc1[NH+]=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -4.741603851318359,
        "relative_population": 0.37268916092996496
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -6.882876396179199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.30999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]