[
  {
    "molid": "mol7500",
    "smiles": "CNc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1",
        "std_free_energy": -7.515024662017822,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(-c2ccc([N+](=O)[O-])cc2)cn1",
        "std_free_energy": -0.4767678380012512,
        "relative_population": 0.38098497123844627
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc(-c2ccc([N+](=O)[O-])cc2)c[nH+]1",
        "std_free_energy": -0.9621374607086182,
        "relative_population": 0.6190150287615536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]