[
  {
    "molid": "mol6672",
    "smiles": "Cn1cnc([N+](=O)[O-])c1CC(=O)NN",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)NN",
        "std_free_energy": 2.9234890937805176,
        "relative_population": 0.5483686536729515
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc([N+](=O)[O-])c1CC(=O)N[NH3+]",
        "std_free_energy": 3.117570638656616,
        "relative_population": 0.4516313463270485
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)N[NH3+]",
        "std_free_energy": 11.204607009887695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]