[
  {
    "molid": "mol7349",
    "smiles": "N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -2.699215888977051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=c1ncccn1Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -8.331233024597168,
        "relative_population": 0.6115560914504726
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=c1[nH+]cccn1Cc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -7.87737512588501,
        "relative_population": 0.38844390854952743
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]